REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ycg_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.082 0.000 1.055 2 S CA 0.000 58.263 58.200 0.104 0.000 1.107 2 S CB 0.000 63.249 63.200 0.081 0.000 0.593 3 Q N 2.458 122.330 119.800 0.121 0.000 2.261 3 Q HA 0.522 4.862 4.340 -0.000 0.000 0.252 3 Q C -2.703 173.397 176.000 0.166 0.000 0.915 3 Q CA -2.010 53.858 55.803 0.109 0.000 0.915 3 Q CB 0.809 29.614 28.738 0.112 0.000 1.204 3 Q HN 0.342 nan 8.270 nan 0.000 0.421 4 P HA 0.189 nan 4.420 nan 0.000 0.274 4 P C -0.807 176.682 177.300 0.315 0.000 1.246 4 P CA -0.328 62.849 63.100 0.128 0.000 0.795 4 P CB 0.753 32.430 31.700 -0.039 0.000 1.006 5 V N 1.104 121.322 119.914 0.507 0.000 2.588 5 V HA 0.560 4.680 4.120 -0.000 0.000 0.304 5 V C -0.013 176.390 176.094 0.516 0.000 1.042 5 V CA -0.945 61.629 62.300 0.456 0.000 0.877 5 V CB 1.559 33.586 31.823 0.339 0.000 0.996 5 V HN 0.642 nan 8.190 nan 0.000 0.425 6 A N 4.934 128.027 122.820 0.454 0.000 2.409 6 A HA 0.564 4.884 4.320 -0.000 0.000 0.267 6 A C 0.830 178.560 177.584 0.244 0.000 1.127 6 A CA -0.093 52.123 52.037 0.298 0.000 0.795 6 A CB 0.052 19.184 19.000 0.221 0.000 1.061 6 A HN 0.851 nan 8.150 nan 0.000 0.502 7 I N 0.983 121.653 120.570 0.167 0.000 2.852 7 I HA 0.067 4.237 4.170 -0.000 0.000 0.264 7 I C 1.071 177.173 176.117 -0.025 0.000 1.179 7 I CA 1.153 62.561 61.300 0.181 0.000 1.480 7 I CB 0.237 38.362 38.000 0.210 0.000 1.111 7 I HN 0.691 nan 8.210 nan 0.000 0.441 8 T N 0.094 114.593 114.554 -0.092 0.000 2.843 8 T HA 0.095 4.445 4.350 -0.000 0.000 0.337 8 T C -1.923 172.660 174.700 -0.196 0.000 1.754 8 T CA -0.984 61.044 62.100 -0.121 0.000 1.052 8 T CB 0.937 69.740 68.868 -0.108 0.000 1.588 8 T HN 0.223 nan 8.240 nan 0.000 0.493 9 D N 1.257 121.572 120.400 -0.141 0.000 2.583 9 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 9 D C 1.541 177.726 176.300 -0.192 0.000 1.128 9 D CA 1.147 55.062 54.000 -0.143 0.000 0.859 9 D CB -0.236 40.536 40.800 -0.046 0.000 1.169 9 D HN 1.266 nan 8.370 nan 0.000 0.481 10 G N 1.660 110.306 108.800 -0.258 0.000 2.234 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 10 G C 0.218 174.966 174.900 -0.253 0.000 0.987 10 G CA 0.201 45.217 45.100 -0.140 0.000 0.625 10 G HN 0.628 nan 8.290 nan 0.000 0.532 11 I N 0.685 120.970 120.570 -0.476 0.000 2.411 11 I HA 0.539 4.709 4.170 -0.000 0.000 0.284 11 I C -0.588 175.287 176.117 -0.402 0.000 1.012 11 I CA -1.019 60.116 61.300 -0.275 0.000 1.119 11 I CB 1.144 39.072 38.000 -0.120 0.000 1.261 11 I HN 0.021 nan 8.210 nan 0.000 0.448 12 Y N 3.833 124.240 120.300 0.178 0.000 2.524 12 Y HA 0.351 4.901 4.550 -0.000 0.000 0.344 12 Y C -0.424 175.620 175.900 0.240 0.000 1.012 12 Y CA -0.785 57.436 58.100 0.202 0.000 1.068 12 Y CB 1.736 40.265 38.460 0.115 0.000 1.249 12 Y HN 0.549 nan 8.280 nan 0.000 0.468 13 W N 3.822 125.261 121.300 0.232 0.000 2.338 13 W HA 0.514 5.174 4.660 -0.000 0.000 0.307 13 W C -0.401 176.096 176.519 -0.037 0.000 1.167 13 W CA -1.032 56.300 57.345 -0.022 0.000 1.208 13 W CB 1.137 30.568 29.460 -0.049 0.000 1.228 13 W HN 0.321 nan 8.180 nan 0.000 0.499 14 V N 4.856 124.206 119.914 -0.940 0.000 2.925 14 V HA 0.541 4.661 4.120 -0.000 0.000 0.361 14 V C 0.616 176.088 176.094 -1.036 0.000 1.361 14 V CA 0.059 61.855 62.300 -0.840 0.000 1.184 14 V CB -0.550 31.060 31.823 -0.355 0.000 1.245 14 V HN 0.693 nan 8.190 nan 0.000 0.575 15 G N 0.477 108.218 108.800 -1.764 0.000 2.508 15 G HA2 0.742 4.702 3.960 -0.000 0.000 0.278 15 G HA3 0.742 4.702 3.960 -0.000 0.000 0.278 15 G C -0.196 174.337 174.900 -0.611 0.000 1.389 15 G CA -0.177 44.385 45.100 -0.897 0.000 1.050 15 G HN 1.266 nan 8.290 nan 0.000 0.522 16 A N -1.613 121.135 122.820 -0.120 0.000 2.414 16 A HA 0.650 4.970 4.320 -0.000 0.000 0.306 16 A C -0.866 176.658 177.584 -0.100 0.000 1.054 16 A CA -0.459 51.569 52.037 -0.016 0.000 0.724 16 A CB 1.956 20.973 19.000 0.029 0.000 1.267 16 A HN 0.855 nan 8.150 nan 0.000 0.418 17 V N 2.027 121.907 119.914 -0.056 0.000 2.439 17 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 17 V C -0.449 175.406 176.094 -0.398 0.000 1.039 17 V CA -0.295 61.817 62.300 -0.314 0.000 0.913 17 V CB 1.515 33.152 31.823 -0.310 0.000 0.983 17 V HN 0.864 nan 8.190 nan 0.000 0.460 18 D N 3.587 123.625 120.400 -0.603 0.000 2.479 18 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 18 D C 0.454 176.649 176.300 -0.175 0.000 1.119 18 D CA -0.420 53.408 54.000 -0.287 0.000 0.922 18 D CB 0.527 41.075 40.800 -0.420 0.000 1.014 18 D HN 0.531 nan 8.370 nan 0.000 0.510 19 W N 1.895 123.222 121.300 0.046 0.000 2.358 19 W HA -0.083 4.577 4.660 -0.000 0.000 0.303 19 W C 1.728 178.270 176.519 0.038 0.000 1.208 19 W CA 0.287 57.647 57.345 0.025 0.000 1.274 19 W CB -0.055 29.432 29.460 0.045 0.000 1.138 19 W HN 0.325 nan 8.180 nan 0.000 0.515 20 N N 0.074 118.965 118.700 0.319 0.000 2.412 20 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 20 N C 0.321 175.930 175.510 0.164 0.000 1.101 20 N CA 0.242 53.425 53.050 0.222 0.000 0.881 20 N CB -0.334 38.282 38.487 0.214 0.000 0.969 20 N HN 0.056 nan 8.380 nan 0.000 0.459 21 I N 1.687 122.343 120.570 0.143 0.000 2.710 21 I HA -0.078 4.092 4.170 -0.000 0.000 0.286 21 I C 1.078 177.203 176.117 0.014 0.000 1.181 21 I CA 0.366 61.731 61.300 0.109 0.000 1.430 21 I CB 0.622 38.660 38.000 0.063 0.000 1.367 21 I HN -0.102 nan 8.210 nan 0.000 0.577 22 R N 5.393 125.903 120.500 0.017 0.000 2.453 22 R HA 0.223 4.563 4.340 -0.000 0.000 0.233 22 R C -1.061 174.940 176.300 -0.498 0.000 0.895 22 R CA 0.153 56.147 56.100 -0.178 0.000 1.028 22 R CB 0.213 30.449 30.300 -0.107 0.000 1.255 22 R HN 0.574 nan 8.270 nan 0.000 0.571 23 Y N -0.515 119.832 120.300 0.077 0.000 2.386 23 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 23 Y C -0.603 175.392 175.900 0.159 0.000 1.002 23 Y CA -0.959 57.197 58.100 0.093 0.000 1.068 23 Y CB 1.806 40.312 38.460 0.077 0.000 1.203 23 Y HN -0.190 nan 8.280 nan 0.000 0.443 24 F N 2.118 122.062 119.950 -0.010 0.000 2.497 24 F HA 0.404 4.931 4.527 -0.000 0.000 0.331 24 F C 0.458 176.226 175.800 -0.054 0.000 1.060 24 F CA -0.655 57.228 58.000 -0.194 0.000 0.989 24 F CB 0.885 39.523 39.000 -0.604 0.000 1.245 24 F HN 0.742 nan 8.300 nan 0.000 0.486 25 H N 2.164 120.961 119.070 -0.455 0.000 2.692 25 H HA -0.188 4.368 4.556 -0.000 0.000 0.316 25 H C 0.772 176.055 175.328 -0.073 0.000 1.176 25 H CA 0.128 56.011 56.048 -0.274 0.000 1.142 25 H CB -1.306 28.375 29.762 -0.135 0.000 1.475 25 H HN 1.077 nan 8.280 nan 0.000 0.423 26 G N -0.367 108.469 108.800 0.060 0.000 2.565 26 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.295 26 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.295 26 G C -1.396 173.570 174.900 0.109 0.000 1.165 26 G CA 0.394 45.538 45.100 0.073 0.000 0.977 26 G HN 0.387 nan 8.290 nan 0.000 0.546 27 P HA 0.254 nan 4.420 nan 0.000 0.222 27 P C 2.224 179.601 177.300 0.129 0.000 1.157 27 P CA 2.528 65.628 63.100 0.001 0.000 0.816 27 P CB -0.297 31.360 31.700 -0.072 0.000 0.813 28 A N -0.287 122.618 122.820 0.142 0.000 1.894 28 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 28 A C 0.932 178.640 177.584 0.207 0.000 1.237 28 A CA 1.581 53.721 52.037 0.172 0.000 0.660 28 A CB -1.653 17.487 19.000 0.233 0.000 0.835 28 A HN 0.275 nan 8.150 nan 0.000 0.461 29 F N 0.137 120.140 119.950 0.087 0.000 2.458 29 F HA 0.488 5.015 4.527 -0.000 0.000 0.336 29 F C 0.456 176.224 175.800 -0.054 0.000 1.114 29 F CA -0.314 57.676 58.000 -0.016 0.000 0.987 29 F CB 1.624 40.549 39.000 -0.125 0.000 1.130 29 F HN 0.160 nan 8.300 nan 0.000 0.458 30 S N 2.901 118.423 115.700 -0.297 0.000 2.457 30 S HA 0.461 4.931 4.470 -0.000 0.000 0.289 30 S C -0.361 173.996 174.600 -0.405 0.000 1.163 30 S CA -0.390 57.551 58.200 -0.432 0.000 1.078 30 S CB 0.969 63.879 63.200 -0.484 0.000 0.987 30 S HN 0.722 nan 8.310 nan 0.000 0.482 31 T N 1.606 115.965 114.554 -0.325 0.000 3.149 31 T HA 0.339 4.689 4.350 -0.000 0.000 0.373 31 T C 0.646 175.228 174.700 -0.197 0.000 1.364 31 T CA -0.763 61.212 62.100 -0.207 0.000 1.110 31 T CB -0.058 68.674 68.868 -0.227 0.000 1.127 31 T HN 0.718 nan 8.240 nan 0.000 0.576 32 H N 2.629 121.637 119.070 -0.104 0.000 2.460 32 H HA -0.022 4.534 4.556 -0.000 0.000 0.297 32 H C 1.396 176.699 175.328 -0.041 0.000 1.103 32 H CA 1.146 57.144 56.048 -0.083 0.000 1.292 32 H CB 0.197 29.929 29.762 -0.050 0.000 1.376 32 H HN 0.567 nan 8.280 nan 0.000 0.531 33 R N 0.205 120.741 120.500 0.061 0.000 2.652 33 R HA 0.312 4.652 4.340 -0.000 0.000 0.372 33 R C 0.693 176.963 176.300 -0.051 0.000 1.104 33 R CA 0.317 56.438 56.100 0.035 0.000 1.072 33 R CB 1.120 31.440 30.300 0.033 0.000 1.367 33 R HN 0.312 nan 8.270 nan 0.000 0.577 34 G N 0.764 109.511 108.800 -0.088 0.000 2.645 34 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 34 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 34 G C -0.165 174.549 174.900 -0.310 0.000 1.322 34 G CA 0.135 45.126 45.100 -0.183 0.000 0.898 34 G HN 0.292 nan 8.290 nan 0.000 0.573 35 T N -2.208 112.076 114.554 -0.450 0.000 2.653 35 T HA 0.826 5.176 4.350 -0.000 0.000 0.306 35 T C -0.287 174.007 174.700 -0.676 0.000 1.426 35 T CA 1.280 63.077 62.100 -0.507 0.000 1.008 35 T CB 1.179 69.696 68.868 -0.584 0.000 1.692 35 T HN 2.393 nan 8.240 nan 0.000 0.483 36 T N -0.005 114.178 114.554 -0.620 0.000 2.896 36 T HA 0.740 5.090 4.350 -0.000 0.000 0.297 36 T C -1.955 172.399 174.700 -0.576 0.000 1.108 36 T CA -0.610 61.107 62.100 -0.638 0.000 1.004 36 T CB 1.377 70.044 68.868 -0.336 0.000 1.159 36 T HN 0.476 nan 8.240 nan 0.000 0.499 37 Y N 1.165 121.436 120.300 -0.047 0.000 2.447 37 Y HA 0.471 5.021 4.550 -0.000 0.000 0.325 37 Y C 0.109 176.012 175.900 0.005 0.000 0.976 37 Y CA -1.494 56.616 58.100 0.017 0.000 1.280 37 Y CB 0.722 39.187 38.460 0.009 0.000 1.104 37 Y HN 0.557 nan 8.280 nan 0.000 0.486 38 N N 2.536 121.306 118.700 0.117 0.000 2.472 38 N HA 0.648 5.388 4.740 -0.000 0.000 0.277 38 N C -0.563 174.822 175.510 -0.209 0.000 1.081 38 N CA -0.231 52.826 53.050 0.012 0.000 0.973 38 N CB 1.740 40.299 38.487 0.120 0.000 1.105 38 N HN 0.670 nan 8.380 nan 0.000 0.470 39 A N 2.119 124.608 122.820 -0.552 0.000 2.449 39 A HA 0.697 5.017 4.320 -0.000 0.000 0.302 39 A C -1.652 175.498 177.584 -0.723 0.000 1.048 39 A CA -0.627 51.164 52.037 -0.410 0.000 0.708 39 A CB 0.976 19.840 19.000 -0.226 0.000 1.274 39 A HN 0.572 nan 8.150 nan 0.000 0.410 40 Y N 0.537 120.846 120.300 0.016 0.000 2.446 40 Y HA 0.624 5.174 4.550 -0.000 0.000 0.345 40 Y C -0.356 175.585 175.900 0.067 0.000 0.984 40 Y CA -0.835 57.297 58.100 0.053 0.000 1.058 40 Y CB 2.176 40.684 38.460 0.081 0.000 1.220 40 Y HN 0.590 nan 8.280 nan 0.000 0.455 41 L N 4.825 126.183 121.223 0.225 0.000 2.298 41 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 41 L C -1.245 175.754 176.870 0.215 0.000 1.013 41 L CA -0.441 54.519 54.840 0.199 0.000 0.824 41 L CB 0.460 42.630 42.059 0.185 0.000 1.221 41 L HN 0.526 nan 8.230 nan 0.000 0.418 42 I N 6.221 126.891 120.570 0.167 0.000 2.307 42 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 42 I C -0.471 175.721 176.117 0.125 0.000 1.021 42 I CA -0.838 60.532 61.300 0.117 0.000 1.224 42 I CB 1.395 39.444 38.000 0.081 0.000 1.376 42 I HN 0.231 nan 8.210 nan 0.000 0.470 43 V N 5.827 125.818 119.914 0.127 0.000 2.465 43 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 43 V C -0.022 176.122 176.094 0.084 0.000 1.045 43 V CA -0.003 62.373 62.300 0.127 0.000 0.938 43 V CB 1.419 33.352 31.823 0.183 0.000 0.986 43 V HN 0.754 nan 8.190 nan 0.000 0.467 44 D N 1.390 121.838 120.400 0.080 0.000 2.992 44 D HA 0.114 4.754 4.640 -0.000 0.000 0.349 44 D C 0.280 176.617 176.300 0.061 0.000 1.393 44 D CA -0.465 53.572 54.000 0.061 0.000 0.887 44 D CB 1.708 42.542 40.800 0.057 0.000 1.447 44 D HN 0.404 nan 8.370 nan 0.000 0.524 45 D N 0.063 120.494 120.400 0.053 0.000 2.190 45 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 45 D C 0.049 176.383 176.300 0.057 0.000 0.992 45 D CA 1.472 55.501 54.000 0.048 0.000 0.854 45 D CB 0.278 41.103 40.800 0.043 0.000 0.936 45 D HN 0.133 nan 8.370 nan 0.000 0.462 46 K N 0.128 120.579 120.400 0.085 0.000 2.397 46 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 46 K C -0.334 176.346 176.600 0.133 0.000 0.932 46 K CA -0.483 55.865 56.287 0.102 0.000 0.795 46 K CB 2.434 35.032 32.500 0.163 0.000 1.159 46 K HN -0.083 nan 8.250 nan 0.000 0.424 47 T N -1.026 113.593 114.554 0.109 0.000 2.867 47 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 47 T C -0.259 174.547 174.700 0.177 0.000 1.000 47 T CA -0.784 61.394 62.100 0.131 0.000 1.042 47 T CB 1.596 70.524 68.868 0.100 0.000 0.973 47 T HN 0.570 nan 8.240 nan 0.000 0.465 48 A N 2.771 125.713 122.820 0.203 0.000 2.386 48 A HA 0.755 5.075 4.320 -0.000 0.000 0.311 48 A C -1.037 176.663 177.584 0.195 0.000 1.068 48 A CA -0.953 51.234 52.037 0.249 0.000 0.743 48 A CB 1.482 20.657 19.000 0.292 0.000 1.258 48 A HN 0.958 nan 8.150 nan 0.000 0.429 49 L N 2.925 124.264 121.223 0.193 0.000 2.305 49 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 49 L C -0.940 176.043 176.870 0.190 0.000 1.013 49 L CA -0.272 54.664 54.840 0.160 0.000 0.819 49 L CB 1.644 43.771 42.059 0.113 0.000 1.227 49 L HN 0.391 nan 8.230 nan 0.000 0.417 50 V N 5.643 125.679 119.914 0.203 0.000 2.348 50 V HA 0.416 4.536 4.120 -0.000 0.000 0.270 50 V C -0.434 175.779 176.094 0.197 0.000 1.037 50 V CA -0.553 61.883 62.300 0.227 0.000 0.872 50 V CB 0.351 32.330 31.823 0.259 0.000 1.002 50 V HN 0.928 nan 8.190 nan 0.000 0.464 51 D N 2.217 122.722 120.400 0.175 0.000 10.957 51 D HA -0.151 4.489 4.640 -0.000 0.000 0.361 51 D C 0.535 176.902 176.300 0.113 0.000 3.111 51 D CA 1.288 55.372 54.000 0.141 0.000 2.605 51 D CB 0.190 41.052 40.800 0.102 0.000 1.159 51 D HN 0.819 nan 8.370 nan 0.000 0.941 52 T N -2.786 111.842 114.554 0.123 0.000 2.624 52 T HA 0.732 5.082 4.350 -0.000 0.000 0.223 52 T C 0.322 175.081 174.700 0.098 0.000 0.992 52 T CA -0.169 61.984 62.100 0.088 0.000 1.111 52 T CB 0.994 69.917 68.868 0.092 0.000 2.611 52 T HN 0.420 nan 8.240 nan 0.000 0.489 53 V N -0.365 119.602 119.914 0.087 0.000 3.206 53 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 53 V C -1.638 174.487 176.094 0.051 0.000 1.257 53 V CA -1.263 61.092 62.300 0.092 0.000 1.057 53 V CB 2.167 34.044 31.823 0.090 0.000 1.075 53 V HN 0.824 nan 8.190 nan 0.000 0.443 54 Y N 2.212 122.336 120.300 -0.293 0.000 2.650 54 Y HA 0.085 4.635 4.550 -0.000 0.000 0.331 54 Y C 1.562 177.455 175.900 -0.011 0.000 1.165 54 Y CA 0.430 58.339 58.100 -0.318 0.000 1.473 54 Y CB 0.468 38.416 38.460 -0.853 0.000 1.224 54 Y HN 0.861 nan 8.280 nan 0.000 0.533 55 E N 6.355 126.430 120.200 -0.208 0.000 2.149 55 E HA -0.254 4.096 4.350 -0.000 0.000 0.215 55 E C -0.910 175.525 176.600 -0.274 0.000 1.055 55 E CA 2.545 58.814 56.400 -0.219 0.000 0.870 55 E CB -1.119 28.474 29.700 -0.179 0.000 0.764 55 E HN 0.662 nan 8.360 nan 0.000 0.463 56 P HA -0.113 nan 4.420 nan 0.000 0.226 56 P C 0.442 177.509 177.300 -0.388 0.000 1.146 56 P CA 1.087 63.933 63.100 -0.422 0.000 0.773 56 P CB -0.235 31.151 31.700 -0.522 0.000 0.772 57 F N -0.934 118.949 119.950 -0.111 0.000 2.654 57 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 57 F C 1.881 177.670 175.800 -0.018 0.000 1.099 57 F CA -0.423 57.582 58.000 0.008 0.000 1.270 57 F CB -0.129 38.955 39.000 0.140 0.000 1.024 57 F HN -0.132 nan 8.300 nan 0.000 0.548 58 K N 0.224 120.665 120.400 0.067 0.000 2.113 58 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 58 K C 1.156 177.762 176.600 0.011 0.000 1.047 58 K CA 2.107 58.408 56.287 0.023 0.000 0.928 58 K CB -0.345 32.140 32.500 -0.025 0.000 0.716 58 K HN 0.174 nan 8.250 nan 0.000 0.446 59 E N 1.072 121.272 120.200 -0.001 0.000 2.118 59 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 59 E C 2.077 178.685 176.600 0.013 0.000 0.992 59 E CA 1.238 57.634 56.400 -0.007 0.000 0.804 59 E CB -0.034 29.653 29.700 -0.021 0.000 0.741 59 E HN 0.338 nan 8.360 nan 0.000 0.458 60 E N 0.177 120.412 120.200 0.059 0.000 2.072 60 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 60 E C 2.078 178.672 176.600 -0.011 0.000 0.985 60 E CA 0.511 56.949 56.400 0.063 0.000 0.801 60 E CB -0.260 29.542 29.700 0.171 0.000 0.750 60 E HN 0.188 nan 8.360 nan 0.000 0.452 61 L N 1.090 122.305 121.223 -0.014 0.000 1.989 61 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 61 L C 2.261 179.086 176.870 -0.074 0.000 1.071 61 L CA 1.562 56.355 54.840 -0.078 0.000 0.749 61 L CB -0.650 41.380 42.059 -0.050 0.000 0.890 61 L HN 0.053 nan 8.230 nan 0.000 0.431 62 I N -0.219 120.323 120.570 -0.046 0.000 2.208 62 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 62 I C 2.604 178.693 176.117 -0.047 0.000 1.097 62 I CA 1.289 62.562 61.300 -0.046 0.000 1.363 62 I CB -0.691 37.286 38.000 -0.038 0.000 1.051 62 I HN 0.411 nan 8.210 nan 0.000 0.413 63 A N 0.624 123.421 122.820 -0.038 0.000 1.933 63 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 63 A C 2.329 179.882 177.584 -0.051 0.000 1.175 63 A CA 1.628 53.645 52.037 -0.034 0.000 0.628 63 A CB -0.402 18.589 19.000 -0.015 0.000 0.814 63 A HN 0.338 nan 8.150 nan 0.000 0.444 64 K N -0.584 119.770 120.400 -0.076 0.000 2.155 64 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 64 K C 1.857 178.389 176.600 -0.114 0.000 1.052 64 K CA 0.872 57.095 56.287 -0.107 0.000 0.948 64 K CB -0.290 32.104 32.500 -0.176 0.000 0.728 64 K HN 0.455 nan 8.250 nan 0.000 0.448 65 L N 1.198 122.362 121.223 -0.098 0.000 2.017 65 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 65 L C 2.313 179.139 176.870 -0.074 0.000 1.073 65 L CA 1.435 56.227 54.840 -0.080 0.000 0.745 65 L CB -0.321 41.703 42.059 -0.057 0.000 0.894 65 L HN 0.113 nan 8.230 nan 0.000 0.432 66 K N -0.296 120.067 120.400 -0.062 0.000 2.211 66 K HA -0.225 4.095 4.320 -0.000 0.000 0.204 66 K C 2.068 178.631 176.600 -0.061 0.000 1.047 66 K CA 1.250 57.506 56.287 -0.052 0.000 0.935 66 K CB -0.058 32.417 32.500 -0.040 0.000 0.728 66 K HN 0.402 nan 8.250 nan 0.000 0.452 67 Q N -0.056 119.697 119.800 -0.078 0.000 2.369 67 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 67 Q C 1.668 177.590 176.000 -0.131 0.000 0.963 67 Q CA 0.508 56.259 55.803 -0.087 0.000 0.894 67 Q CB 0.279 28.967 28.738 -0.082 0.000 0.965 67 Q HN 0.256 nan 8.270 nan 0.000 0.475 68 I N -0.155 120.318 120.570 -0.162 0.000 2.429 68 I HA 0.016 4.186 4.170 -0.000 0.000 0.247 68 I C 0.524 176.579 176.117 -0.104 0.000 1.099 68 I CA 0.887 62.059 61.300 -0.214 0.000 1.422 68 I CB 0.015 37.865 38.000 -0.250 0.000 1.112 68 I HN -0.064 nan 8.210 nan 0.000 0.430 69 K N 1.332 121.692 120.400 -0.066 0.000 2.589 69 K HA 0.215 4.535 4.320 -0.000 0.000 0.253 69 K C -1.694 174.888 176.600 -0.030 0.000 0.974 69 K CA -0.254 56.013 56.287 -0.034 0.000 0.835 69 K CB 1.148 33.640 32.500 -0.013 0.000 1.272 69 K HN -0.117 nan 8.250 nan 0.000 0.444 70 D N 5.253 125.638 120.400 -0.025 0.000 2.460 70 D HA 0.675 5.315 4.640 -0.000 0.000 0.232 70 D C -2.537 173.753 176.300 -0.017 0.000 1.079 70 D CA -1.040 52.946 54.000 -0.023 0.000 0.864 70 D CB 0.743 41.528 40.800 -0.024 0.000 1.048 70 D HN 0.542 nan 8.370 nan 0.000 0.523 71 P HA 0.023 nan 4.420 nan 0.000 0.394 71 P C -1.507 175.784 177.300 -0.016 0.000 1.924 71 P CA -0.604 62.487 63.100 -0.016 0.000 1.426 71 P CB 0.337 32.029 31.700 -0.012 0.000 2.491 72 V N 4.220 124.122 119.914 -0.020 0.000 2.506 72 V HA -0.107 4.013 4.120 -0.000 0.000 0.296 72 V C 1.887 177.973 176.094 -0.012 0.000 1.004 72 V CA 0.736 63.025 62.300 -0.018 0.000 1.150 72 V CB 0.561 32.370 31.823 -0.024 0.000 0.911 72 V HN 0.566 nan 8.190 nan 0.000 0.476 73 K N 4.460 124.857 120.400 -0.004 0.000 1.974 73 K HA 0.021 4.341 4.320 -0.000 0.000 0.211 73 K C 0.477 177.075 176.600 -0.003 0.000 1.039 73 K CA 0.521 56.807 56.287 -0.002 0.000 0.947 73 K CB -0.394 32.111 32.500 0.008 0.000 0.735 73 K HN 0.420 nan 8.250 nan 0.000 0.441 74 L N 2.628 123.859 121.223 0.013 0.000 3.244 74 L HA -0.206 4.134 4.340 -0.000 0.000 0.589 74 L C 0.367 177.225 176.870 -0.020 0.000 1.005 74 L CA 0.737 55.589 54.840 0.019 0.000 1.258 74 L CB -0.763 41.306 42.059 0.018 0.000 1.311 74 L HN 0.430 nan 8.230 nan 0.000 0.677 75 D N 1.755 122.121 120.400 -0.058 0.000 2.262 75 D HA 0.052 4.692 4.640 -0.000 0.000 0.212 75 D C 0.116 176.156 176.300 -0.433 0.000 0.964 75 D CA 1.095 54.937 54.000 -0.264 0.000 0.875 75 D CB 0.265 40.858 40.800 -0.345 0.000 0.996 75 D HN 0.446 nan 8.370 nan 0.000 0.497 76 Y N -0.066 120.324 120.300 0.150 0.000 2.499 76 Y HA 0.522 5.072 4.550 -0.000 0.000 0.347 76 Y C -0.337 175.672 175.900 0.182 0.000 0.987 76 Y CA -0.861 57.360 58.100 0.201 0.000 1.044 76 Y CB 2.353 40.938 38.460 0.208 0.000 1.245 76 Y HN -0.267 nan 8.280 nan 0.000 0.461 77 L N 3.277 124.725 121.223 0.374 0.000 2.415 77 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 77 L C -1.533 175.517 176.870 0.300 0.000 0.984 77 L CA -0.763 54.244 54.840 0.279 0.000 0.853 77 L CB 0.805 42.994 42.059 0.216 0.000 1.215 77 L HN 0.459 nan 8.230 nan 0.000 0.419 78 V N 5.347 125.436 119.914 0.291 0.000 2.488 78 V HA 0.189 4.309 4.120 -0.000 0.000 0.277 78 V C 0.097 176.329 176.094 0.230 0.000 1.046 78 V CA -0.234 62.240 62.300 0.290 0.000 0.986 78 V CB 1.548 33.580 31.823 0.349 0.000 0.989 78 V HN 0.452 nan 8.190 nan 0.000 0.475 79 V N 5.558 125.586 119.914 0.190 0.000 2.266 79 V HA 0.232 4.352 4.120 -0.000 0.000 0.271 79 V C 0.944 177.136 176.094 0.164 0.000 1.032 79 V CA -0.353 62.032 62.300 0.142 0.000 0.806 79 V CB 0.481 32.334 31.823 0.050 0.000 1.052 79 V HN 0.908 nan 8.190 nan 0.000 0.449 80 N N 1.879 120.702 118.700 0.204 0.000 2.244 80 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 80 N C 0.369 176.044 175.510 0.274 0.000 1.016 80 N CA 0.817 54.010 53.050 0.238 0.000 0.866 80 N CB 0.158 38.786 38.487 0.236 0.000 0.980 80 N HN 0.707 nan 8.380 nan 0.000 0.430 81 H N -1.692 117.447 119.070 0.114 0.000 3.038 81 H HA 0.173 4.729 4.556 -0.000 0.000 0.362 81 H C -0.394 174.992 175.328 0.096 0.000 1.167 81 H CA -0.888 55.228 56.048 0.113 0.000 1.197 81 H CB 1.180 31.012 29.762 0.115 0.000 1.840 81 H HN -0.068 nan 8.280 nan 0.000 0.540 82 T N 0.419 114.927 114.554 -0.076 0.000 3.145 82 T HA 0.194 4.544 4.350 -0.000 0.000 0.255 82 T C 0.705 175.192 174.700 -0.355 0.000 1.039 82 T CA -0.346 61.664 62.100 -0.150 0.000 0.928 82 T CB -0.010 68.853 68.868 -0.009 0.000 1.029 82 T HN 0.576 nan 8.240 nan 0.000 0.554 83 E N 1.211 120.836 120.200 -0.960 0.000 2.455 83 E HA 0.076 4.426 4.350 -0.000 0.000 0.259 83 E C 1.188 177.510 176.600 -0.463 0.000 1.245 83 E CA 0.187 56.018 56.400 -0.948 0.000 1.013 83 E CB 0.474 29.379 29.700 -1.326 0.000 0.978 83 E HN 0.262 nan 8.360 nan 0.000 0.479 84 S N 0.566 116.078 115.700 -0.312 0.000 2.527 84 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 84 S C 1.012 175.554 174.600 -0.097 0.000 0.985 84 S CA 0.967 59.084 58.200 -0.138 0.000 0.921 84 S CB -0.068 63.120 63.200 -0.020 0.000 0.772 84 S HN 0.591 nan 8.310 nan 0.000 0.529 85 D N -0.296 119.926 120.400 -0.297 0.000 2.363 85 D HA -0.093 4.547 4.640 -0.000 0.000 0.220 85 D C 0.971 177.009 176.300 -0.436 0.000 0.994 85 D CA 0.737 54.500 54.000 -0.395 0.000 0.890 85 D CB -0.425 40.270 40.800 -0.175 0.000 0.906 85 D HN 0.556 nan 8.370 nan 0.000 0.530 86 H N -0.324 118.741 119.070 -0.008 0.000 3.205 86 H HA 0.449 5.005 4.556 -0.000 0.000 0.252 86 H C 1.211 176.544 175.328 0.009 0.000 1.015 86 H CA 0.557 56.613 56.048 0.013 0.000 1.192 86 H CB 0.731 30.515 29.762 0.036 0.000 1.474 86 H HN 0.262 nan 8.280 nan 0.000 0.484 87 A N 0.676 123.536 122.820 0.066 0.000 2.470 87 A HA 0.357 4.677 4.320 -0.000 0.000 0.251 87 A C 2.241 179.893 177.584 0.113 0.000 1.245 87 A CA 0.570 52.644 52.037 0.061 0.000 0.932 87 A CB -0.258 18.731 19.000 -0.018 0.000 1.037 87 A HN 0.309 nan 8.150 nan 0.000 0.522 88 G N 0.025 108.889 108.800 0.107 0.000 2.432 88 G HA2 0.082 4.042 3.960 -0.000 0.000 0.219 88 G HA3 0.082 4.042 3.960 -0.000 0.000 0.219 88 G C 1.239 176.164 174.900 0.042 0.000 1.135 88 G CA 1.031 46.204 45.100 0.122 0.000 0.767 88 G HN 0.774 nan 8.290 nan 0.000 0.550 89 A N -0.315 122.522 122.820 0.028 0.000 2.337 89 A HA 0.476 4.796 4.320 -0.000 0.000 0.227 89 A C 1.535 179.096 177.584 -0.038 0.000 1.259 89 A CA -0.239 51.789 52.037 -0.014 0.000 0.870 89 A CB -0.357 18.644 19.000 0.001 0.000 0.927 89 A HN 0.283 nan 8.150 nan 0.000 0.497 90 F N 1.974 121.774 119.950 -0.251 0.000 2.069 90 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 90 F C -0.808 174.777 175.800 -0.358 0.000 1.113 90 F CA 1.947 59.741 58.000 -0.342 0.000 1.214 90 F CB -1.046 37.631 39.000 -0.539 0.000 0.978 90 F HN 0.181 nan 8.300 nan 0.000 0.474 91 P HA -0.195 nan 4.420 nan 0.000 0.215 91 P C 1.619 178.750 177.300 -0.282 0.000 1.157 91 P CA 2.603 65.472 63.100 -0.384 0.000 0.868 91 P CB -0.367 31.201 31.700 -0.219 0.000 0.788 92 A N -0.589 122.116 122.820 -0.191 0.000 1.908 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 92 A C 2.162 179.655 177.584 -0.152 0.000 1.181 92 A CA 1.524 53.479 52.037 -0.137 0.000 0.627 92 A CB -1.538 17.407 19.000 -0.092 0.000 0.818 92 A HN 0.048 nan 8.150 nan 0.000 0.445 93 I N -1.381 119.080 120.570 -0.182 0.000 2.252 93 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 93 I C 2.454 178.440 176.117 -0.219 0.000 1.102 93 I CA 1.500 62.702 61.300 -0.164 0.000 1.385 93 I CB -0.977 36.945 38.000 -0.129 0.000 1.064 93 I HN 0.271 nan 8.210 nan 0.000 0.414 94 M N 0.510 119.881 119.600 -0.382 0.000 2.213 94 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 94 M C 2.094 178.266 176.300 -0.214 0.000 1.062 94 M CA 1.470 56.536 55.300 -0.388 0.000 1.105 94 M CB -0.768 31.410 32.600 -0.703 0.000 1.385 94 M HN 0.244 nan 8.290 nan 0.000 0.417 95 E N -0.802 119.286 120.200 -0.186 0.000 2.216 95 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 95 E C 1.963 178.513 176.600 -0.083 0.000 0.988 95 E CA 0.581 56.914 56.400 -0.111 0.000 0.834 95 E CB -0.032 29.609 29.700 -0.097 0.000 0.772 95 E HN 0.520 nan 8.360 nan 0.000 0.479 96 L N 0.063 121.232 121.223 -0.091 0.000 2.341 96 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 96 L C 0.039 176.876 176.870 -0.055 0.000 1.115 96 L CA 0.569 55.370 54.840 -0.065 0.000 0.820 96 L CB 0.465 42.485 42.059 -0.065 0.000 0.944 96 L HN 0.231 nan 8.230 nan 0.000 0.452 97 C N -0.224 119.038 119.300 -0.065 0.000 3.493 97 C HA 0.275 4.735 4.460 -0.000 0.000 0.228 97 C C -1.391 173.572 174.990 -0.044 0.000 1.227 97 C CA -0.813 58.178 59.018 -0.045 0.000 1.291 97 C CB 0.400 28.117 27.740 -0.038 0.000 1.820 97 C HN 0.179 nan 8.230 nan 0.000 0.547 98 P HA -0.124 nan 4.420 nan 0.000 0.221 98 P C 0.975 178.289 177.300 0.023 0.000 1.145 98 P CA 1.581 64.674 63.100 -0.012 0.000 0.795 98 P CB 0.216 31.914 31.700 -0.003 0.000 0.775 99 D N -0.909 119.500 120.400 0.016 0.000 2.347 99 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 99 D C 0.888 177.215 176.300 0.045 0.000 0.985 99 D CA 0.245 54.264 54.000 0.031 0.000 0.879 99 D CB -0.421 40.385 40.800 0.010 0.000 0.919 99 D HN 0.084 nan 8.370 nan 0.000 0.526 100 A N 1.198 124.039 122.820 0.034 0.000 2.567 100 A HA -0.087 4.233 4.320 -0.000 0.000 0.240 100 A C 0.264 177.933 177.584 0.142 0.000 1.053 100 A CA 0.287 52.356 52.037 0.053 0.000 0.755 100 A CB -0.152 18.870 19.000 0.036 0.000 0.978 100 A HN 0.216 nan 8.150 nan 0.000 0.507 101 H N 2.760 121.867 119.070 0.062 0.000 2.723 101 H HA 0.334 4.890 4.556 -0.000 0.000 0.294 101 H C -0.679 174.868 175.328 0.365 0.000 1.079 101 H CA -0.107 56.062 56.048 0.202 0.000 1.411 101 H CB 0.789 30.628 29.762 0.129 0.000 1.439 101 H HN 0.367 nan 8.280 nan 0.000 0.474 102 V N 7.865 127.917 119.914 0.231 0.000 2.488 102 V HA 0.096 4.216 4.120 -0.000 0.000 0.277 102 V C 0.494 176.784 176.094 0.327 0.000 1.046 102 V CA -0.365 62.150 62.300 0.357 0.000 0.986 102 V CB 1.042 33.166 31.823 0.502 0.000 0.989 102 V HN 0.557 nan 8.190 nan 0.000 0.475 103 L N 6.603 127.998 121.223 0.287 0.000 2.294 103 L HA 0.685 5.025 4.340 -0.000 0.000 0.283 103 L C -0.138 176.736 176.870 0.007 0.000 1.015 103 L CA -0.199 54.713 54.840 0.121 0.000 0.831 103 L CB 1.136 43.244 42.059 0.082 0.000 1.217 103 L HN 0.947 nan 8.230 nan 0.000 0.420 104 C N 0.011 119.301 119.300 -0.016 0.000 3.320 104 C HA 0.793 5.253 4.460 -0.000 0.000 0.335 104 C C 0.563 175.543 174.990 -0.017 0.000 1.430 104 C CA -0.517 58.500 59.018 -0.002 0.000 1.271 104 C CB 1.535 29.338 27.740 0.104 0.000 1.609 104 C HN 0.800 nan 8.230 nan 0.000 0.457 105 T N -0.900 113.668 114.554 0.022 0.000 2.788 105 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 105 T C 0.789 175.534 174.700 0.075 0.000 0.984 105 T CA 0.834 62.950 62.100 0.026 0.000 0.972 105 T CB 0.920 69.809 68.868 0.035 0.000 1.039 105 T HN 1.049 nan 8.240 nan 0.000 0.530 106 Q N 0.222 120.059 119.800 0.062 0.000 2.046 106 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 106 Q C 2.363 178.435 176.000 0.120 0.000 0.975 106 Q CA 1.565 57.426 55.803 0.097 0.000 0.836 106 Q CB -0.220 28.553 28.738 0.057 0.000 0.896 106 Q HN 0.576 nan 8.270 nan 0.000 0.428 107 R N 0.013 120.552 120.500 0.066 0.000 2.120 107 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 107 R C 2.087 178.418 176.300 0.053 0.000 1.123 107 R CA 1.151 57.274 56.100 0.038 0.000 0.975 107 R CB -1.004 29.301 30.300 0.008 0.000 0.866 107 R HN 0.435 nan 8.270 nan 0.000 0.446 108 A N 0.518 123.393 122.820 0.091 0.000 1.877 108 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 108 A C 2.026 179.655 177.584 0.075 0.000 1.186 108 A CA 1.129 53.224 52.037 0.097 0.000 0.620 108 A CB -0.702 18.365 19.000 0.111 0.000 0.822 108 A HN 0.299 nan 8.150 nan 0.000 0.443 109 F N 1.472 121.407 119.950 -0.025 0.000 2.126 109 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 109 F C 1.760 177.537 175.800 -0.038 0.000 1.096 109 F CA 2.083 60.053 58.000 -0.050 0.000 1.255 109 F CB -0.205 38.713 39.000 -0.138 0.000 0.997 109 F HN 0.261 nan 8.300 nan 0.000 0.479 110 D N -0.720 119.600 120.400 -0.132 0.000 2.117 110 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 110 D C 2.516 178.693 176.300 -0.206 0.000 0.982 110 D CA 1.556 55.431 54.000 -0.208 0.000 0.828 110 D CB -0.705 40.047 40.800 -0.079 0.000 0.967 110 D HN 0.339 nan 8.370 nan 0.000 0.464 111 S N 0.024 115.658 115.700 -0.110 0.000 2.368 111 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 111 S C 1.918 176.521 174.600 0.005 0.000 1.030 111 S CA 0.462 58.645 58.200 -0.029 0.000 0.999 111 S CB -0.205 63.045 63.200 0.083 0.000 0.844 111 S HN 0.019 nan 8.310 nan 0.000 0.459 112 L N 1.802 122.971 121.223 -0.089 0.000 2.042 112 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 112 L C 2.360 179.193 176.870 -0.062 0.000 1.076 112 L CA 1.837 56.609 54.840 -0.113 0.000 0.749 112 L CB -0.768 41.146 42.059 -0.241 0.000 0.893 112 L HN 0.304 nan 8.230 nan 0.000 0.432 113 K N -1.541 118.730 120.400 -0.215 0.000 2.288 113 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 113 K C 1.981 178.489 176.600 -0.152 0.000 1.048 113 K CA 0.868 57.055 56.287 -0.166 0.000 0.956 113 K CB -0.017 32.276 32.500 -0.346 0.000 0.746 113 K HN 0.328 nan 8.250 nan 0.000 0.461 114 A N 0.595 123.286 122.820 -0.215 0.000 1.874 114 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 114 A C 1.548 178.922 177.584 -0.351 0.000 1.189 114 A CA 1.131 52.999 52.037 -0.282 0.000 0.615 114 A CB -0.593 18.195 19.000 -0.353 0.000 0.830 114 A HN 0.269 nan 8.150 nan 0.000 0.443 115 H N -3.011 115.820 119.070 -0.399 0.000 2.524 115 H HA 0.001 4.557 4.556 -0.000 0.000 0.282 115 H C 1.103 175.889 175.328 -0.904 0.000 1.016 115 H CA 1.967 57.596 56.048 -0.698 0.000 1.270 115 H CB 0.063 29.225 29.762 -0.999 0.000 1.394 115 H HN 0.655 nan 8.280 nan 0.000 0.568 116 Y N -1.646 118.693 120.300 0.065 0.000 2.921 116 Y HA 0.038 4.588 4.550 -0.000 0.000 0.246 116 Y C 1.781 177.697 175.900 0.026 0.000 1.030 116 Y CA 0.397 58.546 58.100 0.081 0.000 1.338 116 Y CB -0.089 38.480 38.460 0.182 0.000 1.493 116 Y HN 0.132 nan 8.280 nan 0.000 0.452 117 S N -0.271 115.530 115.700 0.168 0.000 3.179 117 S HA -0.383 4.087 4.470 -0.000 0.000 0.318 117 S C 0.090 174.741 174.600 0.085 0.000 1.261 117 S CA 2.265 60.495 58.200 0.050 0.000 1.003 117 S CB -2.394 60.735 63.200 -0.118 0.000 1.094 117 S HN 0.830 nan 8.310 nan 0.000 0.661 118 H N -0.788 118.379 119.070 0.162 0.000 3.007 118 H HA 0.532 5.088 4.556 -0.000 0.000 0.251 118 H C -0.259 175.148 175.328 0.133 0.000 1.188 118 H CA -0.356 55.764 56.048 0.119 0.000 1.017 118 H CB 0.568 30.386 29.762 0.093 0.000 1.805 118 H HN 0.470 nan 8.280 nan 0.000 0.659 119 I N 1.861 122.614 120.570 0.305 0.000 2.439 119 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 119 I C -0.882 175.483 176.117 0.413 0.000 1.021 119 I CA -0.659 60.812 61.300 0.284 0.000 1.091 119 I CB 1.907 40.054 38.000 0.245 0.000 1.242 119 I HN 0.088 nan 8.210 nan 0.000 0.439 120 D N 7.013 127.606 120.400 0.321 0.000 2.181 120 D HA 0.666 5.306 4.640 -0.000 0.000 0.248 120 D C -0.895 175.647 176.300 0.403 0.000 1.020 120 D CA 0.238 54.407 54.000 0.283 0.000 0.891 120 D CB 2.375 43.258 40.800 0.139 0.000 1.187 120 D HN 0.279 nan 8.370 nan 0.000 0.443 121 F N -1.648 118.427 119.950 0.208 0.000 2.703 121 F HA 0.353 4.880 4.527 -0.000 0.000 0.308 121 F C -0.867 175.082 175.800 0.248 0.000 1.126 121 F CA -1.233 56.880 58.000 0.189 0.000 0.959 121 F CB 0.607 39.730 39.000 0.205 0.000 1.297 121 F HN 0.023 nan 8.300 nan 0.000 0.441 122 N N 1.020 119.833 118.700 0.189 0.000 2.514 122 N HA 0.548 5.288 4.740 -0.000 0.000 0.277 122 N C -1.465 173.944 175.510 -0.168 0.000 1.126 122 N CA -0.255 52.764 53.050 -0.052 0.000 0.978 122 N CB 1.010 39.495 38.487 -0.005 0.000 1.106 122 N HN 0.695 nan 8.380 nan 0.000 0.461 123 Y N -1.563 118.494 120.300 -0.405 0.000 2.744 123 Y HA 0.632 5.182 4.550 -0.000 0.000 0.330 123 Y C -1.387 174.402 175.900 -0.185 0.000 1.263 123 Y CA -1.033 56.848 58.100 -0.364 0.000 1.065 123 Y CB 1.216 39.654 38.460 -0.036 0.000 1.306 123 Y HN 0.163 nan 8.280 nan 0.000 0.459 124 T N 2.494 117.157 114.554 0.182 0.000 3.170 124 T HA 0.375 4.725 4.350 -0.000 0.000 0.315 124 T C -1.260 173.515 174.700 0.126 0.000 0.967 124 T CA -0.368 61.822 62.100 0.150 0.000 1.024 124 T CB 0.817 69.829 68.868 0.240 0.000 1.018 124 T HN 0.554 nan 8.240 nan 0.000 0.449 125 I N 3.653 124.274 120.570 0.084 0.000 2.533 125 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 125 I C 0.402 176.499 176.117 -0.033 0.000 1.109 125 I CA 0.187 61.495 61.300 0.013 0.000 1.412 125 I CB 0.466 38.462 38.000 -0.007 0.000 1.396 125 I HN 0.337 nan 8.210 nan 0.000 0.543 126 V N 7.645 127.499 119.914 -0.101 0.000 2.713 126 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 126 V C 0.279 176.331 176.094 -0.071 0.000 1.052 126 V CA -0.795 61.405 62.300 -0.166 0.000 0.967 126 V CB 1.751 33.260 31.823 -0.523 0.000 1.019 126 V HN 0.603 nan 8.190 nan 0.000 0.459 127 K N 0.863 121.256 120.400 -0.012 0.000 2.480 127 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 127 K C -0.683 175.961 176.600 0.072 0.000 0.990 127 K CA -0.789 55.512 56.287 0.023 0.000 0.857 127 K CB 2.000 34.513 32.500 0.020 0.000 1.384 127 K HN 0.603 nan 8.250 nan 0.000 0.446 128 T N 0.840 115.428 114.554 0.057 0.000 2.871 128 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 128 T C 1.178 175.926 174.700 0.080 0.000 0.998 128 T CA 1.816 63.960 62.100 0.072 0.000 1.162 128 T CB 0.086 68.971 68.868 0.027 0.000 0.947 128 T HN 0.868 nan 8.240 nan 0.000 0.536 129 G N 2.897 111.762 108.800 0.109 0.000 2.279 129 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.223 129 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.223 129 G C 0.529 175.499 174.900 0.116 0.000 1.015 129 G CA 0.112 45.266 45.100 0.091 0.000 0.621 129 G HN 0.990 nan 8.290 nan 0.000 0.506 130 T N 0.949 115.596 114.554 0.156 0.000 2.926 130 T HA 0.525 4.875 4.350 -0.000 0.000 0.307 130 T C 0.394 175.248 174.700 0.257 0.000 1.059 130 T CA 1.422 63.624 62.100 0.170 0.000 1.122 130 T CB 0.835 69.786 68.868 0.138 0.000 0.972 130 T HN 1.868 nan 8.240 nan 0.000 0.545 131 S N 2.970 118.777 115.700 0.179 0.000 2.546 131 S HA 0.625 5.095 4.470 -0.000 0.000 0.272 131 S C -1.232 173.420 174.600 0.087 0.000 1.140 131 S CA -0.851 57.429 58.200 0.132 0.000 0.920 131 S CB 1.414 64.637 63.200 0.039 0.000 1.083 131 S HN 0.632 nan 8.310 nan 0.000 0.476 132 V N 2.298 122.245 119.914 0.056 0.000 2.667 132 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 132 V C 0.427 176.473 176.094 -0.080 0.000 1.048 132 V CA -0.681 61.589 62.300 -0.050 0.000 0.928 132 V CB 1.882 33.584 31.823 -0.202 0.000 1.004 132 V HN 0.997 nan 8.190 nan 0.000 0.444 133 S N 2.546 118.213 115.700 -0.055 0.000 2.541 133 S HA 0.621 5.091 4.470 -0.000 0.000 0.283 133 S C 0.367 174.978 174.600 0.018 0.000 1.196 133 S CA -0.559 57.629 58.200 -0.019 0.000 1.062 133 S CB 0.815 64.018 63.200 0.005 0.000 1.009 133 S HN 0.606 nan 8.310 nan 0.000 0.502 134 L N 3.848 125.090 121.223 0.031 0.000 2.817 134 L HA 0.437 4.777 4.340 -0.000 0.000 0.248 134 L C 1.324 178.235 176.870 0.068 0.000 1.133 134 L CA 0.234 55.128 54.840 0.089 0.000 0.935 134 L CB -0.026 42.081 42.059 0.081 0.000 1.266 134 L HN 0.961 nan 8.230 nan 0.000 0.535 135 G N 0.170 108.992 108.800 0.038 0.000 2.145 135 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.203 135 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.203 135 G C 0.438 175.344 174.900 0.010 0.000 1.096 135 G CA -0.213 44.904 45.100 0.028 0.000 1.282 135 G HN -0.142 nan 8.290 nan 0.000 0.474 136 K N 1.221 121.624 120.400 0.006 0.000 2.103 136 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 136 K C 1.384 177.971 176.600 -0.021 0.000 1.048 136 K CA 1.169 57.452 56.287 -0.007 0.000 0.930 136 K CB -0.128 32.367 32.500 -0.008 0.000 0.716 136 K HN 0.506 nan 8.250 nan 0.000 0.444 137 R N 0.307 120.793 120.500 -0.023 0.000 2.902 137 R HA 0.390 4.730 4.340 -0.000 0.000 0.258 137 R C 0.002 176.273 176.300 -0.048 0.000 1.071 137 R CA -0.481 55.590 56.100 -0.048 0.000 1.024 137 R CB 1.870 32.134 30.300 -0.060 0.000 1.184 137 R HN 0.067 nan 8.270 nan 0.000 0.492 138 S N 0.177 115.828 115.700 -0.082 0.000 2.651 138 S HA 0.640 5.110 4.470 -0.000 0.000 0.279 138 S C -0.863 173.645 174.600 -0.154 0.000 1.148 138 S CA -1.012 57.133 58.200 -0.093 0.000 0.837 138 S CB 1.403 64.558 63.200 -0.074 0.000 1.138 138 S HN 0.402 nan 8.310 nan 0.000 0.478 139 L N 1.469 122.577 121.223 -0.191 0.000 2.372 139 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 139 L C -0.088 176.482 176.870 -0.500 0.000 0.988 139 L CA -0.490 54.143 54.840 -0.346 0.000 0.833 139 L CB 1.867 43.709 42.059 -0.360 0.000 1.236 139 L HN 0.862 nan 8.230 nan 0.000 0.410 140 T N 1.988 116.278 114.554 -0.439 0.000 2.925 140 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 140 T C -0.684 173.703 174.700 -0.522 0.000 1.021 140 T CA -0.200 61.707 62.100 -0.321 0.000 1.042 140 T CB 0.754 69.614 68.868 -0.014 0.000 1.037 140 T HN 0.206 nan 8.240 nan 0.000 0.481 141 F N 2.418 122.427 119.950 0.098 0.000 2.538 141 F HA 0.707 5.234 4.527 -0.000 0.000 0.325 141 F C 0.124 175.967 175.800 0.073 0.000 1.066 141 F CA -1.158 56.903 58.000 0.101 0.000 0.946 141 F CB 1.613 40.660 39.000 0.078 0.000 1.199 141 F HN 0.358 nan 8.300 nan 0.000 0.473 142 I N 1.317 122.034 120.570 0.246 0.000 2.468 142 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 142 I C -0.693 175.401 176.117 -0.037 0.000 1.039 142 I CA -0.649 60.696 61.300 0.076 0.000 1.074 142 I CB 1.754 39.780 38.000 0.044 0.000 1.228 142 I HN 0.589 nan 8.210 nan 0.000 0.436 143 E N 4.344 124.516 120.200 -0.047 0.000 2.392 143 E HA 0.387 4.737 4.350 -0.000 0.000 0.264 143 E C 0.113 176.564 176.600 -0.249 0.000 1.024 143 E CA -0.094 56.248 56.400 -0.096 0.000 0.903 143 E CB 1.114 30.785 29.700 -0.047 0.000 0.963 143 E HN 0.713 nan 8.360 nan 0.000 0.432 144 A N 4.479 127.131 122.820 -0.281 0.000 3.308 144 A HA 0.316 4.636 4.320 -0.000 0.000 0.275 144 A C -2.523 174.950 177.584 -0.184 0.000 0.950 144 A CA -1.273 50.543 52.037 -0.368 0.000 0.987 144 A CB 0.208 18.744 19.000 -0.772 0.000 1.146 144 A HN 0.342 nan 8.150 nan 0.000 0.488 145 P HA 0.056 nan 4.420 nan 0.000 0.263 145 P C 0.708 177.917 177.300 -0.152 0.000 1.175 145 P CA 0.693 63.734 63.100 -0.099 0.000 0.761 145 P CB 0.221 31.877 31.700 -0.074 0.000 0.794 146 M N -0.067 119.419 119.600 -0.190 0.000 2.875 146 M HA -0.187 4.293 4.480 -0.000 0.000 0.178 146 M C -0.147 175.783 176.300 -0.617 0.000 0.644 146 M CA 0.633 55.675 55.300 -0.430 0.000 0.665 146 M CB -2.342 29.994 32.600 -0.440 0.000 2.406 146 M HN 0.246 nan 8.290 nan 0.000 0.333 147 L N 0.446 121.515 121.223 -0.256 0.000 2.480 147 L HA 0.255 4.595 4.340 -0.000 0.000 0.243 147 L C 1.143 178.027 176.870 0.023 0.000 1.315 147 L CA 1.310 56.092 54.840 -0.096 0.000 1.231 147 L CB -0.800 41.291 42.059 0.055 0.000 1.444 147 L HN 0.521 nan 8.230 nan 0.000 0.409 148 H N -0.526 118.377 119.070 -0.278 0.000 4.658 148 H HA -0.190 4.366 4.556 -0.000 0.000 0.074 148 H C -0.880 174.523 175.328 0.126 0.000 0.627 148 H CA 1.037 57.048 56.048 -0.062 0.000 0.905 148 H CB -0.911 28.799 29.762 -0.086 0.000 0.407 148 H HN 0.185 nan 8.280 nan 0.000 0.814 149 W N 1.837 122.942 121.300 -0.324 0.000 2.719 149 W HA 0.523 5.183 4.660 -0.000 0.000 0.352 149 W C -1.517 174.908 176.519 -0.156 0.000 1.085 149 W CA -1.700 55.503 57.345 -0.237 0.000 1.187 149 W CB 0.353 29.727 29.460 -0.144 0.000 1.417 149 W HN 0.073 nan 8.180 nan 0.000 0.557 150 P HA -0.183 nan 4.420 nan 0.000 0.219 150 P C 0.670 177.986 177.300 0.026 0.000 1.146 150 P CA 2.096 65.174 63.100 -0.037 0.000 0.808 150 P CB 0.252 31.890 31.700 -0.103 0.000 0.779 151 D N -2.646 117.825 120.400 0.119 0.000 2.340 151 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 151 D C 0.252 176.650 176.300 0.162 0.000 1.039 151 D CA -0.013 54.074 54.000 0.143 0.000 0.866 151 D CB -0.601 40.315 40.800 0.194 0.000 0.913 151 D HN -0.086 nan 8.370 nan 0.000 0.523 152 S N 0.131 115.919 115.700 0.146 0.000 2.566 152 S HA 0.403 4.873 4.470 -0.000 0.000 0.280 152 S C 0.286 174.914 174.600 0.046 0.000 1.343 152 S CA -0.064 58.191 58.200 0.090 0.000 1.036 152 S CB 0.223 63.425 63.200 0.004 0.000 0.866 152 S HN 0.530 nan 8.310 nan 0.000 0.526 153 M N 0.300 119.962 119.600 0.104 0.000 2.755 153 M HA 0.618 5.098 4.480 -0.000 0.000 0.276 153 M C -2.147 174.361 176.300 0.346 0.000 1.129 153 M CA -0.852 54.487 55.300 0.065 0.000 0.832 153 M CB 0.982 33.652 32.600 0.116 0.000 1.700 153 M HN 0.271 nan 8.290 nan 0.000 0.518 154 F N 0.137 120.185 119.950 0.163 0.000 2.470 154 F HA 0.824 5.351 4.527 -0.000 0.000 0.329 154 F C 0.100 176.008 175.800 0.181 0.000 1.072 154 F CA -1.064 57.029 58.000 0.154 0.000 0.989 154 F CB 2.086 41.161 39.000 0.125 0.000 1.193 154 F HN 0.654 nan 8.300 nan 0.000 0.481 155 T N 1.967 116.713 114.554 0.320 0.000 2.807 155 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 155 T C -1.714 173.039 174.700 0.088 0.000 0.993 155 T CA -0.417 61.748 62.100 0.108 0.000 0.970 155 T CB 0.947 69.866 68.868 0.086 0.000 0.950 155 T HN 0.397 nan 8.240 nan 0.000 0.441 156 Y N 2.593 122.792 120.300 -0.169 0.000 2.409 156 Y HA 0.587 5.137 4.550 -0.000 0.000 0.343 156 Y C -1.049 174.750 175.900 -0.168 0.000 0.973 156 Y CA -1.320 56.703 58.100 -0.128 0.000 1.064 156 Y CB 1.356 39.772 38.460 -0.074 0.000 1.207 156 Y HN 0.374 nan 8.280 nan 0.000 0.452 157 V N 9.871 129.360 119.914 -0.709 0.000 2.239 157 V HA 0.220 4.340 4.120 -0.000 0.000 0.267 157 V C -1.928 173.687 176.094 -0.800 0.000 1.056 157 V CA -1.578 60.378 62.300 -0.574 0.000 0.830 157 V CB 0.878 32.496 31.823 -0.341 0.000 1.090 157 V HN 0.752 nan 8.190 nan 0.000 0.459 158 P HA -0.208 nan 4.420 nan 0.000 0.217 158 P C 1.355 178.495 177.300 -0.267 0.000 1.158 158 P CA 1.356 64.175 63.100 -0.468 0.000 0.887 158 P CB 0.390 32.006 31.700 -0.140 0.000 0.792 159 E N -0.829 119.245 120.200 -0.210 0.000 2.209 159 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 159 E C 1.539 178.054 176.600 -0.141 0.000 0.993 159 E CA 1.105 57.422 56.400 -0.137 0.000 0.819 159 E CB -0.547 29.087 29.700 -0.110 0.000 0.745 159 E HN 0.389 nan 8.360 nan 0.000 0.477 160 E N -1.457 118.624 120.200 -0.198 0.000 2.539 160 E HA 0.322 4.672 4.350 -0.000 0.000 0.215 160 E C 0.249 176.748 176.600 -0.168 0.000 0.965 160 E CA 0.409 56.710 56.400 -0.164 0.000 1.019 160 E CB 0.855 30.460 29.700 -0.159 0.000 1.059 160 E HN 0.123 nan 8.360 nan 0.000 0.496 161 A N 1.343 124.018 122.820 -0.242 0.000 2.869 161 A HA -0.212 4.108 4.320 -0.000 0.000 0.280 161 A C 0.171 177.708 177.584 -0.078 0.000 1.458 161 A CA 0.578 52.547 52.037 -0.113 0.000 0.776 161 A CB -2.311 16.688 19.000 -0.002 0.000 1.028 161 A HN 0.314 nan 8.150 nan 0.000 0.547 162 L N -0.037 121.044 121.223 -0.236 0.000 2.272 162 L HA 0.700 5.040 4.340 -0.000 0.000 0.289 162 L C -0.307 176.518 176.870 -0.076 0.000 1.032 162 L CA -1.043 53.707 54.840 -0.150 0.000 0.810 162 L CB 1.173 43.118 42.059 -0.190 0.000 1.205 162 L HN 0.508 nan 8.230 nan 0.000 0.422 163 L N 6.106 127.329 121.223 0.000 0.000 2.307 163 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 163 L C -0.951 175.861 176.870 -0.096 0.000 1.023 163 L CA -0.051 54.817 54.840 0.047 0.000 0.810 163 L CB 1.486 43.539 42.059 -0.009 0.000 1.231 163 L HN 0.519 nan 8.230 nan 0.000 0.423 164 L N 7.628 128.809 121.223 -0.070 0.000 2.502 164 L HA 0.387 4.727 4.340 -0.000 0.000 0.247 164 L C -1.713 175.136 176.870 -0.034 0.000 1.180 164 L CA -1.210 53.563 54.840 -0.113 0.000 0.956 164 L CB 0.992 42.984 42.059 -0.112 0.000 1.282 164 L HN 0.509 nan 8.230 nan 0.000 0.470 165 P HA -0.072 nan 4.420 nan 0.000 0.230 165 P C 0.569 177.851 177.300 -0.029 0.000 1.158 165 P CA 0.684 63.568 63.100 -0.361 0.000 0.769 165 P CB 0.277 31.690 31.700 -0.479 0.000 0.807 166 N N -1.125 117.590 118.700 0.025 0.000 1.461 166 N HA -0.217 4.523 4.740 -0.000 0.000 0.168 166 N C 0.785 176.327 175.510 0.053 0.000 0.819 166 N CA 2.026 55.084 53.050 0.013 0.000 1.102 166 N CB -1.835 36.694 38.487 0.070 0.000 1.378 166 N HN -0.183 nan 8.380 nan 0.000 0.466 167 D N 0.302 120.794 120.400 0.152 0.000 2.144 167 D HA 0.045 4.685 4.640 -0.000 0.000 0.199 167 D C 0.585 177.065 176.300 0.300 0.000 0.984 167 D CA 1.489 55.695 54.000 0.344 0.000 0.834 167 D CB -0.855 40.190 40.800 0.408 0.000 0.955 167 D HN 0.671 nan 8.370 nan 0.000 0.465 168 A N -0.329 122.586 122.820 0.158 0.000 2.540 168 A HA 0.165 4.485 4.320 -0.000 0.000 0.239 168 A C 0.022 177.541 177.584 -0.109 0.000 1.061 168 A CA -0.062 51.951 52.037 -0.040 0.000 0.758 168 A CB -0.410 18.416 19.000 -0.290 0.000 0.991 168 A HN 0.283 nan 8.150 nan 0.000 0.502 169 F N -0.657 119.268 119.950 -0.041 0.000 2.699 169 F HA -0.211 4.316 4.527 -0.000 0.000 0.343 169 F C 1.268 177.089 175.800 0.035 0.000 0.633 169 F CA 0.862 58.714 58.000 -0.247 0.000 1.365 169 F CB -1.779 36.982 39.000 -0.399 0.000 1.795 169 F HN 0.926 nan 8.300 nan 0.000 0.304 170 G N -0.458 108.276 108.800 -0.110 0.000 2.547 170 G HA2 0.619 4.579 3.960 -0.000 0.000 0.291 170 G HA3 0.619 4.579 3.960 -0.000 0.000 0.291 170 G C -0.547 173.800 174.900 -0.921 0.000 1.211 170 G CA -0.321 44.521 45.100 -0.431 0.000 0.950 170 G HN 0.168 nan 8.290 nan 0.000 0.504 171 Q N -0.802 118.603 119.800 -0.658 0.000 2.309 171 Q HA 0.315 4.655 4.340 -0.000 0.000 0.273 171 Q C -1.268 174.526 176.000 -0.343 0.000 1.040 171 Q CA -0.775 54.773 55.803 -0.425 0.000 0.834 171 Q CB 1.832 30.501 28.738 -0.116 0.000 1.345 171 Q HN 0.556 nan 8.270 nan 0.000 0.414 172 H N 2.116 121.132 119.070 -0.090 0.000 2.969 172 H HA 0.513 5.069 4.556 -0.000 0.000 0.269 172 H C -0.804 174.409 175.328 -0.192 0.000 1.223 172 H CA -0.044 55.871 56.048 -0.222 0.000 1.400 172 H CB 0.152 29.721 29.762 -0.321 0.000 1.500 172 H HN 0.606 nan 8.280 nan 0.000 0.486 173 I N 1.607 122.087 120.570 -0.150 0.000 2.743 173 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 173 I C -1.179 174.734 176.117 -0.341 0.000 1.343 173 I CA -0.733 60.452 61.300 -0.192 0.000 1.038 173 I CB 1.563 39.476 38.000 -0.146 0.000 1.311 173 I HN 0.441 nan 8.210 nan 0.000 0.426 174 A N 4.803 127.364 122.820 -0.432 0.000 2.274 174 A HA 0.852 5.172 4.320 -0.000 0.000 0.309 174 A C -0.322 176.761 177.584 -0.835 0.000 1.226 174 A CA -0.033 51.525 52.037 -0.798 0.000 0.853 174 A CB 0.653 19.006 19.000 -1.077 0.000 1.146 174 A HN 0.724 nan 8.150 nan 0.000 0.518 175 T N -1.417 112.676 114.554 -0.768 0.000 2.868 175 T HA 0.506 4.856 4.350 -0.000 0.000 0.306 175 T C 0.643 175.211 174.700 -0.219 0.000 1.224 175 T CA 0.090 61.980 62.100 -0.349 0.000 1.012 175 T CB 1.270 69.995 68.868 -0.238 0.000 1.221 175 T HN 1.083 nan 8.240 nan 0.000 0.499 176 S N -0.006 115.760 115.700 0.111 0.000 2.503 176 S HA 0.210 4.680 4.470 -0.000 0.000 0.217 176 S C 0.699 175.249 174.600 -0.083 0.000 0.999 176 S CA -0.160 58.111 58.200 0.118 0.000 0.914 176 S CB -0.000 63.335 63.200 0.225 0.000 0.782 176 S HN 0.748 nan 8.310 nan 0.000 0.520 177 V N 2.441 122.280 119.914 -0.125 0.000 2.644 177 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 177 V C 0.751 176.610 176.094 -0.392 0.000 1.053 177 V CA -0.723 61.467 62.300 -0.184 0.000 0.987 177 V CB 1.393 33.156 31.823 -0.099 0.000 1.006 177 V HN 0.350 nan 8.190 nan 0.000 0.472 178 R N 3.687 123.862 120.500 -0.542 0.000 2.307 178 R HA 0.241 4.581 4.340 -0.000 0.000 0.200 178 R C -0.542 175.108 176.300 -1.083 0.000 0.893 178 R CA 0.371 55.887 56.100 -0.974 0.000 1.042 178 R CB 0.332 29.811 30.300 -1.368 0.000 1.059 178 R HN 0.569 nan 8.270 nan 0.000 0.530 179 F N 1.011 120.810 119.950 -0.251 0.000 2.538 179 F HA 0.135 4.662 4.527 -0.000 0.000 0.325 179 F C 1.450 177.102 175.800 -0.246 0.000 1.066 179 F CA -1.195 56.664 58.000 -0.235 0.000 0.946 179 F CB 1.031 39.939 39.000 -0.153 0.000 1.199 179 F HN -0.097 nan 8.300 nan 0.000 0.473 180 D N -0.104 120.236 120.400 -0.100 0.000 2.228 180 D HA -0.232 4.408 4.640 -0.000 0.000 0.203 180 D C 0.890 177.171 176.300 -0.031 0.000 0.988 180 D CA 1.628 55.524 54.000 -0.174 0.000 0.864 180 D CB -0.641 40.059 40.800 -0.166 0.000 0.928 180 D HN 0.708 nan 8.370 nan 0.000 0.469 181 D N -0.306 120.111 120.400 0.029 0.000 2.328 181 D HA -0.089 4.551 4.640 -0.000 0.000 0.226 181 D C 0.734 177.044 176.300 0.018 0.000 1.066 181 D CA 0.092 54.105 54.000 0.023 0.000 0.861 181 D CB -0.165 40.641 40.800 0.009 0.000 0.912 181 D HN 0.366 nan 8.370 nan 0.000 0.521 182 Q N 0.442 120.249 119.800 0.013 0.000 2.155 182 Q HA 0.278 4.618 4.340 -0.000 0.000 0.220 182 Q C -0.382 175.604 176.000 -0.024 0.000 0.819 182 Q CA -0.120 55.685 55.803 0.004 0.000 1.032 182 Q CB 2.128 30.879 28.738 0.022 0.000 1.151 182 Q HN 0.043 nan 8.270 nan 0.000 0.487 183 V N 0.290 120.183 119.914 -0.035 0.000 3.078 183 V HA 0.190 4.310 4.120 -0.000 0.000 0.311 183 V C -0.751 175.334 176.094 -0.013 0.000 1.138 183 V CA -1.052 61.223 62.300 -0.043 0.000 1.007 183 V CB 2.430 34.194 31.823 -0.098 0.000 1.045 183 V HN 0.074 nan 8.190 nan 0.000 0.432 184 D N 1.709 122.109 120.400 0.000 0.000 2.417 184 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 184 D C 1.012 177.337 176.300 0.042 0.000 1.166 184 D CA 0.663 54.677 54.000 0.023 0.000 0.881 184 D CB 1.927 42.744 40.800 0.028 0.000 1.164 184 D HN 0.662 nan 8.370 nan 0.000 0.467 185 A N 4.008 126.863 122.820 0.057 0.000 1.892 185 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 185 A C 2.038 179.690 177.584 0.113 0.000 1.188 185 A CA 2.057 54.150 52.037 0.093 0.000 0.631 185 A CB -0.973 18.078 19.000 0.085 0.000 0.822 185 A HN 0.670 nan 8.150 nan 0.000 0.447 186 G N -0.766 108.088 108.800 0.091 0.000 2.402 186 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 186 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 186 G C 1.372 176.337 174.900 0.109 0.000 1.162 186 G CA 1.106 46.266 45.100 0.100 0.000 0.777 186 G HN 0.352 nan 8.290 nan 0.000 0.539 187 L N 0.059 121.333 121.223 0.086 0.000 2.056 187 L HA 0.127 4.467 4.340 -0.000 0.000 0.207 187 L C 2.516 179.443 176.870 0.094 0.000 1.078 187 L CA 0.814 55.702 54.840 0.080 0.000 0.749 187 L CB -0.579 41.512 42.059 0.053 0.000 0.901 187 L HN 0.168 nan 8.230 nan 0.000 0.433 188 I N -1.347 119.276 120.570 0.089 0.000 2.439 188 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 188 I C 2.275 178.533 176.117 0.235 0.000 1.139 188 I CA 1.040 62.395 61.300 0.092 0.000 1.438 188 I CB -0.130 37.863 38.000 -0.011 0.000 1.085 188 I HN 0.239 nan 8.210 nan 0.000 0.427 189 M N 0.035 119.800 119.600 0.275 0.000 2.319 189 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 189 M C 1.716 178.213 176.300 0.329 0.000 1.068 189 M CA 1.636 57.152 55.300 0.359 0.000 1.118 189 M CB -0.591 32.182 32.600 0.289 0.000 1.395 189 M HN 0.282 nan 8.290 nan 0.000 0.435 190 D N -0.533 120.002 120.400 0.225 0.000 2.149 190 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 190 D C 1.723 178.122 176.300 0.166 0.000 0.972 190 D CA 1.087 55.193 54.000 0.175 0.000 0.835 190 D CB 0.131 41.011 40.800 0.132 0.000 0.966 190 D HN 0.327 nan 8.370 nan 0.000 0.476 191 E N 0.168 120.472 120.200 0.174 0.000 2.106 191 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 191 E C 2.104 178.845 176.600 0.235 0.000 0.984 191 E CA 0.853 57.358 56.400 0.175 0.000 0.806 191 E CB -0.333 29.439 29.700 0.119 0.000 0.750 191 E HN 0.374 nan 8.360 nan 0.000 0.458 192 A N 1.581 124.577 122.820 0.293 0.000 1.902 192 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 192 A C 2.413 180.208 177.584 0.352 0.000 1.181 192 A CA 1.980 54.266 52.037 0.415 0.000 0.623 192 A CB -0.480 18.890 19.000 0.617 0.000 0.818 192 A HN 0.265 nan 8.150 nan 0.000 0.443 193 A N -0.357 122.547 122.820 0.140 0.000 1.930 193 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 193 A C 2.118 179.612 177.584 -0.151 0.000 1.175 193 A CA 1.841 53.649 52.037 -0.382 0.000 0.627 193 A CB -0.409 18.381 19.000 -0.351 0.000 0.815 193 A HN 0.549 nan 8.150 nan 0.000 0.443 194 K N -1.787 118.647 120.400 0.058 0.000 2.097 194 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 194 K C 1.865 178.649 176.600 0.306 0.000 1.049 194 K CA 1.637 57.994 56.287 0.116 0.000 0.933 194 K CB -0.357 32.234 32.500 0.152 0.000 0.717 194 K HN 0.531 nan 8.250 nan 0.000 0.442 195 Y N 0.071 120.506 120.300 0.225 0.000 2.089 195 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 195 Y C 2.208 178.160 175.900 0.087 0.000 1.139 195 Y CA 2.145 60.348 58.100 0.172 0.000 1.123 195 Y CB -0.551 37.953 38.460 0.074 0.000 0.980 195 Y HN 0.167 nan 8.280 nan 0.000 0.493 196 Y N 0.217 120.621 120.300 0.173 0.000 2.097 196 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 196 Y C 2.474 178.278 175.900 -0.160 0.000 1.152 196 Y CA 2.033 60.093 58.100 -0.067 0.000 1.136 196 Y CB -0.843 37.425 38.460 -0.320 0.000 0.975 196 Y HN 0.189 nan 8.280 nan 0.000 0.498 197 A N 0.292 123.098 122.820 -0.022 0.000 1.940 197 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 197 A C 1.983 179.499 177.584 -0.112 0.000 1.176 197 A CA 2.012 54.001 52.037 -0.080 0.000 0.631 197 A CB -0.681 18.249 19.000 -0.117 0.000 0.814 197 A HN 0.665 nan 8.150 nan 0.000 0.446 198 N N -1.233 117.442 118.700 -0.042 0.000 2.392 198 N HA 0.155 4.895 4.740 -0.000 0.000 0.177 198 N C 1.271 176.761 175.510 -0.033 0.000 1.066 198 N CA 0.938 53.989 53.050 0.000 0.000 0.895 198 N CB 0.266 38.844 38.487 0.152 0.000 0.988 198 N HN 0.543 nan 8.380 nan 0.000 0.457 199 I N -0.421 120.052 120.570 -0.161 0.000 3.673 199 I HA 0.052 4.222 4.170 -0.000 0.000 0.281 199 I C 1.530 177.505 176.117 -0.237 0.000 1.182 199 I CA 0.251 61.417 61.300 -0.224 0.000 1.391 199 I CB 0.368 38.105 38.000 -0.439 0.000 1.383 199 I HN -0.120 nan 8.210 nan 0.000 0.456 200 L N 0.341 121.321 121.223 -0.405 0.000 2.529 200 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 200 L C 2.348 178.846 176.870 -0.620 0.000 1.113 200 L CA 0.241 54.811 54.840 -0.450 0.000 0.861 200 L CB -0.095 41.545 42.059 -0.698 0.000 1.012 200 L HN 0.311 nan 8.230 nan 0.000 0.461 201 M N 1.249 120.486 119.600 -0.606 0.000 2.108 201 M HA -0.200 4.280 4.480 -0.000 0.000 0.257 201 M C -0.667 175.447 176.300 -0.310 0.000 1.071 201 M CA 2.405 57.506 55.300 -0.331 0.000 1.093 201 M CB -0.758 31.723 32.600 -0.199 0.000 1.345 201 M HN 0.038 nan 8.290 nan 0.000 0.403 202 P HA -0.110 nan 4.420 nan 0.000 0.221 202 P C 0.140 177.052 177.300 -0.647 0.000 1.145 202 P CA 1.261 63.943 63.100 -0.696 0.000 0.795 202 P CB -0.122 30.924 31.700 -1.091 0.000 0.775 203 F N -2.047 117.886 119.950 -0.028 0.000 2.850 203 F HA 0.309 4.836 4.527 -0.000 0.000 0.306 203 F C 1.697 177.525 175.800 0.047 0.000 1.162 203 F CA -0.246 57.761 58.000 0.013 0.000 1.327 203 F CB -0.927 38.086 39.000 0.020 0.000 0.953 203 F HN -0.250 nan 8.300 nan 0.000 0.507 204 S N 0.422 116.213 115.700 0.151 0.000 2.383 204 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 204 S C 2.043 176.757 174.600 0.190 0.000 1.030 204 S CA 1.380 59.710 58.200 0.217 0.000 1.002 204 S CB -0.165 63.157 63.200 0.203 0.000 0.829 204 S HN 0.469 nan 8.310 nan 0.000 0.467 205 N N 1.594 120.385 118.700 0.151 0.000 2.166 205 N HA 0.005 4.745 4.740 -0.000 0.000 0.186 205 N C 1.653 177.243 175.510 0.134 0.000 1.019 205 N CA 0.843 53.968 53.050 0.125 0.000 0.856 205 N CB -0.458 38.089 38.487 0.099 0.000 0.993 205 N HN 0.360 nan 8.380 nan 0.000 0.426 206 L N 0.783 122.104 121.223 0.164 0.000 2.141 206 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 206 L C 2.103 179.065 176.870 0.153 0.000 1.094 206 L CA 0.514 55.437 54.840 0.138 0.000 0.763 206 L CB -0.231 41.908 42.059 0.133 0.000 0.908 206 L HN 0.095 nan 8.230 nan 0.000 0.437 207 I N 0.100 120.795 120.570 0.208 0.000 2.179 207 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 207 I C 2.717 178.958 176.117 0.206 0.000 1.088 207 I CA 2.130 63.577 61.300 0.245 0.000 1.357 207 I CB -1.513 36.687 38.000 0.334 0.000 1.051 207 I HN 0.402 nan 8.210 nan 0.000 0.409 208 T N -0.746 113.908 114.554 0.168 0.000 2.777 208 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 208 T C 1.932 176.694 174.700 0.103 0.000 1.040 208 T CA 0.935 63.111 62.100 0.126 0.000 1.141 208 T CB -0.338 68.589 68.868 0.099 0.000 0.868 208 T HN 0.253 nan 8.240 nan 0.000 0.444 209 K N 1.064 121.520 120.400 0.094 0.000 2.032 209 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 209 K C 2.486 179.129 176.600 0.072 0.000 1.048 209 K CA 1.622 57.950 56.287 0.070 0.000 0.927 209 K CB -0.184 32.351 32.500 0.058 0.000 0.712 209 K HN 0.245 nan 8.250 nan 0.000 0.441 210 K N 1.320 121.776 120.400 0.094 0.000 2.097 210 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 210 K C 1.869 178.553 176.600 0.140 0.000 1.049 210 K CA 0.999 57.348 56.287 0.104 0.000 0.933 210 K CB -0.098 32.483 32.500 0.135 0.000 0.717 210 K HN 0.052 nan 8.250 nan 0.000 0.442 211 L N 0.522 121.841 121.223 0.159 0.000 2.141 211 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 211 L C 1.634 178.553 176.870 0.082 0.000 1.094 211 L CA 1.160 56.088 54.840 0.147 0.000 0.763 211 L CB -0.419 41.733 42.059 0.155 0.000 0.908 211 L HN 0.272 nan 8.230 nan 0.000 0.437 212 D N -0.294 120.146 120.400 0.066 0.000 2.123 212 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 212 D C 1.951 178.267 176.300 0.026 0.000 0.976 212 D CA 1.032 55.055 54.000 0.038 0.000 0.831 212 D CB -0.007 40.814 40.800 0.035 0.000 0.974 212 D HN 0.365 nan 8.370 nan 0.000 0.469 213 E N 0.758 120.977 120.200 0.031 0.000 2.070 213 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 213 E C 2.227 178.830 176.600 0.005 0.000 1.004 213 E CA 0.921 57.331 56.400 0.016 0.000 0.805 213 E CB -0.180 29.528 29.700 0.015 0.000 0.744 213 E HN 0.231 nan 8.360 nan 0.000 0.451 214 I N 0.696 121.277 120.570 0.019 0.000 2.361 214 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 214 I C 2.685 178.784 176.117 -0.031 0.000 1.133 214 I CA 1.013 62.306 61.300 -0.011 0.000 1.413 214 I CB -0.235 37.780 38.000 0.024 0.000 1.073 214 I HN 0.247 nan 8.210 nan 0.000 0.424 215 Q N 1.600 121.394 119.800 -0.009 0.000 2.046 215 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 215 Q C 2.048 178.037 176.000 -0.019 0.000 0.975 215 Q CA 1.794 57.588 55.803 -0.016 0.000 0.836 215 Q CB -0.015 28.721 28.738 -0.002 0.000 0.896 215 Q HN 0.324 nan 8.270 nan 0.000 0.428 216 K N -0.081 120.311 120.400 -0.012 0.000 1.985 216 K HA -0.063 4.257 4.320 -0.000 0.000 0.210 216 K C 2.094 178.683 176.600 -0.019 0.000 1.047 216 K CA 1.535 57.815 56.287 -0.012 0.000 0.932 216 K CB -0.349 32.148 32.500 -0.005 0.000 0.716 216 K HN 0.231 nan 8.250 nan 0.000 0.439 217 I N 1.526 122.081 120.570 -0.025 0.000 2.761 217 I HA -0.283 3.887 4.170 -0.000 0.000 0.266 217 I C 0.417 176.509 176.117 -0.041 0.000 1.239 217 I CA 0.787 62.067 61.300 -0.033 0.000 1.451 217 I CB -0.724 37.248 38.000 -0.048 0.000 1.096 217 I HN 0.469 nan 8.210 nan 0.000 0.465 218 N N 1.032 119.706 118.700 -0.043 0.000 2.740 218 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 218 N C -0.104 175.370 175.510 -0.060 0.000 1.062 218 N CA -0.329 52.695 53.050 -0.043 0.000 0.704 218 N CB -0.727 37.744 38.487 -0.026 0.000 0.968 218 N HN 0.271 nan 8.380 nan 0.000 0.547 219 L N 1.020 122.178 121.223 -0.108 0.000 2.499 219 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 219 L C 1.008 177.819 176.870 -0.099 0.000 1.195 219 L CA 0.034 54.766 54.840 -0.180 0.000 0.882 219 L CB 0.623 42.453 42.059 -0.381 0.000 1.133 219 L HN 0.294 nan 8.230 nan 0.000 0.483 220 A N 6.859 129.680 122.820 0.002 0.000 2.316 220 A HA 0.521 4.841 4.320 -0.000 0.000 0.311 220 A C -0.238 177.400 177.584 0.091 0.000 1.339 220 A CA -0.366 51.695 52.037 0.040 0.000 0.960 220 A CB -0.252 18.785 19.000 0.062 0.000 1.152 220 A HN 0.645 nan 8.150 nan 0.000 0.547 221 I N 3.065 123.638 120.570 0.004 0.000 2.328 221 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 221 I C 0.949 177.042 176.117 -0.040 0.000 1.012 221 I CA -0.149 61.148 61.300 -0.005 0.000 1.195 221 I CB 1.688 39.623 38.000 -0.109 0.000 1.350 221 I HN 0.821 nan 8.210 nan 0.000 0.464 222 K N 3.094 123.480 120.400 -0.024 0.000 2.335 222 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 222 K C 0.322 176.893 176.600 -0.048 0.000 1.058 222 K CA 0.617 56.878 56.287 -0.043 0.000 0.988 222 K CB 0.615 33.089 32.500 -0.043 0.000 0.880 222 K HN 0.773 nan 8.250 nan 0.000 0.513 223 T N -1.963 112.562 114.554 -0.049 0.000 2.942 223 T HA 0.473 4.823 4.350 -0.000 0.000 0.327 223 T C -0.925 173.741 174.700 -0.056 0.000 1.360 223 T CA -0.903 61.178 62.100 -0.031 0.000 1.055 223 T CB 1.324 70.179 68.868 -0.021 0.000 1.261 223 T HN -0.066 nan 8.240 nan 0.000 0.485 224 I N 2.202 122.763 120.570 -0.014 0.000 2.418 224 I HA 0.646 4.816 4.170 -0.000 0.000 0.287 224 I C -0.016 176.120 176.117 0.031 0.000 1.008 224 I CA -1.267 59.998 61.300 -0.059 0.000 1.104 224 I CB 1.867 39.752 38.000 -0.193 0.000 1.264 224 I HN 0.986 nan 8.210 nan 0.000 0.438 225 A N 8.341 131.105 122.820 -0.095 0.000 2.431 225 A HA 0.728 5.048 4.320 -0.000 0.000 0.318 225 A C -2.685 174.865 177.584 -0.057 0.000 1.330 225 A CA -1.500 50.457 52.037 -0.133 0.000 0.804 225 A CB 0.254 18.929 19.000 -0.541 0.000 1.135 225 A HN 0.317 nan 8.150 nan 0.000 0.483 226 P HA 0.156 nan 4.420 nan 0.000 0.275 226 P C 1.066 178.446 177.300 0.133 0.000 1.266 226 P CA -0.141 63.015 63.100 0.094 0.000 0.793 226 P CB 0.760 32.517 31.700 0.095 0.000 1.074 227 S N -2.246 113.458 115.700 0.006 0.000 2.575 227 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 227 S C 0.292 174.736 174.600 -0.259 0.000 0.966 227 S CA 0.410 58.522 58.200 -0.147 0.000 0.911 227 S CB -0.630 62.224 63.200 -0.578 0.000 0.780 227 S HN 0.385 nan 8.310 nan 0.000 0.514 228 H N 0.383 119.486 119.070 0.056 0.000 2.759 228 H HA 0.569 5.125 4.556 -0.000 0.000 0.354 228 H C 0.849 176.044 175.328 -0.221 0.000 1.074 228 H CA 0.045 56.042 56.048 -0.084 0.000 1.226 228 H CB 1.292 30.945 29.762 -0.182 0.000 1.648 228 H HN 0.407 nan 8.280 nan 0.000 0.529 229 G N 1.940 110.651 108.800 -0.148 0.000 2.527 229 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 229 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 229 G C -0.495 174.193 174.900 -0.353 0.000 1.291 229 G CA -0.448 44.490 45.100 -0.269 0.000 0.904 229 G HN 0.476 nan 8.290 nan 0.000 0.577 230 I N 0.895 121.197 120.570 -0.447 0.000 2.779 230 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 230 I C 1.021 176.762 176.117 -0.626 0.000 1.134 230 I CA -0.387 60.568 61.300 -0.575 0.000 1.398 230 I CB 0.925 38.544 38.000 -0.636 0.000 1.404 230 I HN 0.447 nan 8.210 nan 0.000 0.587 231 I N 5.682 125.936 120.570 -0.526 0.000 2.315 231 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 231 I C -0.948 175.034 176.117 -0.224 0.000 1.006 231 I CA -0.486 60.643 61.300 -0.287 0.000 1.265 231 I CB 0.565 38.493 38.000 -0.119 0.000 1.387 231 I HN 0.517 nan 8.210 nan 0.000 0.475 232 W N 7.068 128.355 121.300 -0.021 0.000 2.430 232 W HA 0.278 4.938 4.660 -0.000 0.000 0.380 232 W C 1.463 177.966 176.519 -0.026 0.000 1.045 232 W CA -0.472 56.849 57.345 -0.040 0.000 1.547 232 W CB 0.059 29.445 29.460 -0.124 0.000 1.554 232 W HN 0.516 nan 8.180 nan 0.000 0.378 233 R N 1.474 122.078 120.500 0.172 0.000 2.250 233 R HA 0.062 4.402 4.340 -0.000 0.000 0.194 233 R C 1.659 177.966 176.300 0.011 0.000 0.927 233 R CA 0.474 56.610 56.100 0.060 0.000 1.052 233 R CB 0.231 30.509 30.300 -0.036 0.000 1.055 233 R HN 0.122 nan 8.270 nan 0.000 0.537 234 K N 0.352 120.778 120.400 0.043 0.000 2.242 234 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 234 K C -0.468 176.153 176.600 0.034 0.000 1.050 234 K CA 0.954 57.251 56.287 0.017 0.000 0.981 234 K CB 0.556 33.066 32.500 0.017 0.000 0.795 234 K HN 0.049 nan 8.250 nan 0.000 0.477 235 D N -1.041 119.413 120.400 0.090 0.000 2.823 235 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 235 D C -2.367 173.934 176.300 0.003 0.000 1.257 235 D CA -1.560 52.467 54.000 0.044 0.000 0.803 235 D CB 0.965 41.793 40.800 0.046 0.000 1.384 235 D HN -0.166 nan 8.370 nan 0.000 0.541 236 P HA 0.005 nan 4.420 nan 0.000 0.220 236 P C 1.508 178.594 177.300 -0.357 0.000 1.148 236 P CA 0.887 63.840 63.100 -0.244 0.000 0.803 236 P CB 0.371 31.946 31.700 -0.209 0.000 0.782 237 G N 0.133 108.796 108.800 -0.228 0.000 2.440 237 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 237 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 237 G C 1.723 176.476 174.900 -0.245 0.000 1.154 237 G CA 0.674 45.646 45.100 -0.214 0.000 0.767 237 G HN 0.219 nan 8.290 nan 0.000 0.552 238 R N -0.346 120.014 120.500 -0.234 0.000 2.080 238 R HA -0.054 4.286 4.340 -0.000 0.000 0.236 238 R C 2.355 178.433 176.300 -0.370 0.000 1.137 238 R CA 1.391 57.349 56.100 -0.237 0.000 0.943 238 R CB -0.351 29.862 30.300 -0.146 0.000 0.846 238 R HN 0.290 nan 8.270 nan 0.000 0.431 239 I N 1.083 121.286 120.570 -0.612 0.000 2.493 239 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 239 I C 2.001 177.857 176.117 -0.435 0.000 1.160 239 I CA 1.192 62.057 61.300 -0.724 0.000 1.445 239 I CB -0.432 36.622 38.000 -1.577 0.000 1.086 239 I HN 0.310 nan 8.210 nan 0.000 0.433 240 I N 0.320 120.632 120.570 -0.431 0.000 2.286 240 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 240 I C 2.221 178.260 176.117 -0.131 0.000 1.104 240 I CA 0.929 62.100 61.300 -0.215 0.000 1.397 240 I CB -0.236 37.601 38.000 -0.272 0.000 1.072 240 I HN 0.189 nan 8.210 nan 0.000 0.417 241 E N 1.187 121.265 120.200 -0.203 0.000 2.110 241 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 241 E C 2.316 178.737 176.600 -0.298 0.000 0.988 241 E CA 1.260 57.543 56.400 -0.195 0.000 0.804 241 E CB -0.196 29.395 29.700 -0.181 0.000 0.745 241 E HN 0.506 nan 8.360 nan 0.000 0.458 242 A N 0.822 123.383 122.820 -0.431 0.000 1.877 242 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 242 A C 1.865 178.843 177.584 -1.010 0.000 1.186 242 A CA 1.229 52.730 52.037 -0.895 0.000 0.620 242 A CB -0.760 17.629 19.000 -1.019 0.000 0.822 242 A HN 0.228 nan 8.150 nan 0.000 0.443 243 Y N 0.045 119.971 120.300 -0.623 0.000 2.224 243 Y HA -0.109 4.441 4.550 -0.000 0.000 0.289 243 Y C 2.909 178.683 175.900 -0.210 0.000 1.146 243 Y CA 0.485 58.405 58.100 -0.300 0.000 1.182 243 Y CB -0.759 37.715 38.460 0.023 0.000 0.983 243 Y HN 0.344 nan 8.280 nan 0.000 0.524 244 A N 0.140 122.936 122.820 -0.039 0.000 1.877 244 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 244 A C 2.337 179.865 177.584 -0.094 0.000 1.186 244 A CA 1.774 53.794 52.037 -0.029 0.000 0.620 244 A CB -0.546 18.432 19.000 -0.036 0.000 0.822 244 A HN 0.411 nan 8.150 nan 0.000 0.443 245 R N -1.467 118.899 120.500 -0.223 0.000 2.073 245 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 245 R C 2.056 178.297 176.300 -0.098 0.000 1.134 245 R CA 1.586 57.570 56.100 -0.193 0.000 0.952 245 R CB -0.345 29.777 30.300 -0.297 0.000 0.850 245 R HN 0.728 nan 8.270 nan 0.000 0.433 246 W N 0.400 121.559 121.300 -0.235 0.000 2.388 246 W HA 0.050 4.710 4.660 -0.000 0.000 0.294 246 W C 2.351 178.741 176.519 -0.215 0.000 1.212 246 W CA 0.589 57.718 57.345 -0.361 0.000 1.271 246 W CB -0.877 28.032 29.460 -0.917 0.000 1.126 246 W HN 0.201 nan 8.180 nan 0.000 0.535 247 A N -0.079 122.776 122.820 0.058 0.000 1.968 247 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 247 A C 1.983 179.640 177.584 0.121 0.000 1.169 247 A CA 1.633 53.775 52.037 0.175 0.000 0.638 247 A CB -0.750 18.367 19.000 0.194 0.000 0.812 247 A HN 0.329 nan 8.150 nan 0.000 0.446 248 E N -0.938 119.306 120.200 0.073 0.000 2.058 248 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 248 E C 1.323 177.961 176.600 0.065 0.000 0.997 248 E CA 1.075 57.509 56.400 0.056 0.000 0.801 248 E CB -0.270 29.447 29.700 0.028 0.000 0.746 248 E HN 0.767 nan 8.360 nan 0.000 0.450 249 G N 0.976 109.822 108.800 0.077 0.000 2.136 249 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.242 249 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.242 249 G C 0.576 175.512 174.900 0.059 0.000 0.989 249 G CA 0.715 45.862 45.100 0.078 0.000 0.682 249 G HN 0.436 nan 8.290 nan 0.000 0.522 250 Q N -0.325 119.505 119.800 0.051 0.000 2.096 250 Q HA 0.267 4.607 4.340 -0.000 0.000 0.204 250 Q C 1.887 177.913 176.000 0.043 0.000 0.982 250 Q CA 2.305 58.131 55.803 0.038 0.000 0.850 250 Q CB -0.201 28.554 28.738 0.028 0.000 0.901 250 Q HN 2.103 nan 8.270 nan 0.000 0.422 251 G N 0.304 109.140 108.800 0.060 0.000 2.698 251 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 251 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 251 G C -1.024 173.908 174.900 0.053 0.000 1.345 251 G CA -0.049 45.088 45.100 0.061 0.000 0.871 251 G HN 0.324 nan 8.290 nan 0.000 0.540 252 K N -0.769 119.661 120.400 0.048 0.000 2.480 252 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 252 K C 0.346 176.964 176.600 0.029 0.000 0.990 252 K CA -0.318 55.993 56.287 0.041 0.000 0.857 252 K CB 1.803 34.334 32.500 0.052 0.000 1.384 252 K HN 1.516 nan 8.250 nan 0.000 0.446 253 A N 3.234 126.066 122.820 0.020 0.000 3.046 253 A HA 0.067 4.387 4.320 -0.000 0.000 0.259 253 A C -0.161 177.429 177.584 0.010 0.000 1.843 253 A CA 0.484 52.528 52.037 0.011 0.000 1.451 253 A CB -0.597 18.406 19.000 0.004 0.000 1.025 253 A HN 0.473 nan 8.150 nan 0.000 0.625 254 K N 0.613 121.024 120.400 0.017 0.000 2.426 254 K HA 0.752 5.072 4.320 -0.000 0.000 0.251 254 K C -1.250 175.363 176.600 0.022 0.000 0.941 254 K CA -0.456 55.843 56.287 0.019 0.000 0.808 254 K CB 2.063 34.583 32.500 0.033 0.000 1.265 254 K HN 0.400 nan 8.250 nan 0.000 0.432 255 A N 2.571 125.403 122.820 0.020 0.000 2.414 255 A HA 0.596 4.916 4.320 -0.000 0.000 0.306 255 A C -1.464 176.154 177.584 0.056 0.000 1.054 255 A CA -0.686 51.369 52.037 0.030 0.000 0.724 255 A CB 1.819 20.823 19.000 0.007 0.000 1.267 255 A HN 0.356 nan 8.150 nan 0.000 0.418 256 V N 3.144 123.112 119.914 0.091 0.000 2.417 256 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 256 V C -0.503 175.697 176.094 0.177 0.000 1.024 256 V CA -0.180 62.215 62.300 0.158 0.000 0.861 256 V CB 1.341 33.273 31.823 0.182 0.000 0.985 256 V HN 0.714 nan 8.190 nan 0.000 0.436 257 I N 4.533 125.233 120.570 0.217 0.000 2.382 257 I HA 0.710 4.880 4.170 -0.000 0.000 0.286 257 I C 0.207 176.553 176.117 0.382 0.000 1.002 257 I CA -0.392 61.070 61.300 0.270 0.000 1.135 257 I CB 1.691 39.816 38.000 0.208 0.000 1.288 257 I HN 0.661 nan 8.210 nan 0.000 0.448 258 A N 7.053 130.079 122.820 0.344 0.000 2.342 258 A HA 0.907 5.227 4.320 -0.000 0.000 0.323 258 A C -1.076 176.683 177.584 0.291 0.000 1.125 258 A CA -0.329 51.884 52.037 0.294 0.000 0.785 258 A CB 1.073 20.153 19.000 0.134 0.000 1.221 258 A HN 0.779 nan 8.150 nan 0.000 0.463 259 Y N -0.581 119.763 120.300 0.073 0.000 2.895 259 Y HA 0.804 5.354 4.550 -0.000 0.000 0.339 259 Y C -1.604 174.301 175.900 0.007 0.000 1.363 259 Y CA -1.013 57.081 58.100 -0.009 0.000 1.085 259 Y CB 0.813 39.312 38.460 0.065 0.000 1.500 259 Y HN 0.573 nan 8.280 nan 0.000 0.442 260 D N -0.581 119.777 120.400 -0.070 0.000 2.694 260 D HA 0.552 5.192 4.640 -0.000 0.000 0.260 260 D C -1.644 174.735 176.300 0.131 0.000 1.250 260 D CA 0.110 54.015 54.000 -0.158 0.000 0.763 260 D CB 2.639 43.332 40.800 -0.180 0.000 1.311 260 D HN 0.958 nan 8.370 nan 0.000 0.420 261 T N -1.742 112.859 114.554 0.080 0.000 2.812 261 T HA 0.519 4.869 4.350 -0.000 0.000 0.294 261 T C 0.761 175.413 174.700 -0.079 0.000 1.159 261 T CA -0.636 61.507 62.100 0.072 0.000 1.008 261 T CB 1.726 70.691 68.868 0.163 0.000 1.289 261 T HN 0.341 nan 8.240 nan 0.000 0.514 262 M N -1.421 118.080 119.600 -0.165 0.000 2.740 262 M HA 0.327 4.807 4.480 -0.000 0.000 0.253 262 M C 0.346 176.160 176.300 -0.810 0.000 1.341 262 M CA 0.500 55.487 55.300 -0.522 0.000 1.176 262 M CB 0.640 32.906 32.600 -0.557 0.000 1.310 262 M HN 0.681 nan 8.290 nan 0.000 0.531 263 W N 0.390 121.745 121.300 0.092 0.000 2.499 263 W HA 0.482 5.142 4.660 -0.000 0.000 0.362 263 W C 0.251 176.821 176.519 0.086 0.000 0.945 263 W CA -0.367 57.029 57.345 0.086 0.000 1.721 263 W CB 0.552 30.068 29.460 0.094 0.000 1.156 263 W HN 0.017 nan 8.180 nan 0.000 0.547 264 L N -1.331 120.021 121.223 0.216 0.000 4.892 264 L HA -0.395 3.945 4.340 -0.000 0.000 0.403 264 L C 1.654 178.622 176.870 0.163 0.000 0.913 264 L CA 0.789 55.738 54.840 0.182 0.000 1.653 264 L CB -1.979 40.176 42.059 0.159 0.000 1.780 264 L HN -0.077 nan 8.230 nan 0.000 0.597 265 S N -0.264 115.548 115.700 0.187 0.000 2.355 265 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 265 S C 1.746 176.430 174.600 0.140 0.000 1.031 265 S CA 2.180 60.471 58.200 0.152 0.000 0.993 265 S CB -0.130 63.170 63.200 0.167 0.000 0.859 265 S HN 0.596 nan 8.310 nan 0.000 0.453 266 T N 1.518 116.175 114.554 0.172 0.000 2.833 266 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 266 T C 1.738 176.520 174.700 0.138 0.000 1.054 266 T CA 1.339 63.571 62.100 0.220 0.000 1.135 266 T CB -0.229 68.773 68.868 0.225 0.000 0.869 266 T HN 0.544 nan 8.240 nan 0.000 0.466 267 E N 0.987 121.230 120.200 0.072 0.000 2.107 267 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 267 E C 2.065 178.618 176.600 -0.078 0.000 0.982 267 E CA 0.897 57.226 56.400 -0.118 0.000 0.809 267 E CB 0.051 29.830 29.700 0.132 0.000 0.756 267 E HN 0.380 nan 8.360 nan 0.000 0.459 268 K N -0.229 120.178 120.400 0.011 0.000 2.148 268 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 268 K C 2.120 178.724 176.600 0.006 0.000 1.050 268 K CA 1.248 57.546 56.287 0.018 0.000 0.942 268 K CB 0.004 32.521 32.500 0.028 0.000 0.724 268 K HN 0.224 nan 8.250 nan 0.000 0.446 269 M N -0.109 119.476 119.600 -0.024 0.000 2.156 269 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 269 M C 2.348 178.455 176.300 -0.322 0.000 1.067 269 M CA 1.252 56.482 55.300 -0.117 0.000 1.131 269 M CB -0.171 32.402 32.600 -0.045 0.000 1.368 269 M HN 0.192 nan 8.290 nan 0.000 0.416 270 A N -0.691 121.936 122.820 -0.322 0.000 1.933 270 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 270 A C 1.774 179.196 177.584 -0.270 0.000 1.175 270 A CA 2.111 53.892 52.037 -0.428 0.000 0.628 270 A CB -1.067 17.601 19.000 -0.554 0.000 0.814 270 A HN 0.565 nan 8.150 nan 0.000 0.444 271 H N -0.406 118.530 119.070 -0.224 0.000 2.357 271 H HA 0.092 4.648 4.556 -0.000 0.000 0.301 271 H C 2.221 177.492 175.328 -0.095 0.000 1.082 271 H CA 1.780 57.753 56.048 -0.126 0.000 1.342 271 H CB -0.147 29.569 29.762 -0.076 0.000 1.389 271 H HN 0.409 nan 8.280 nan 0.000 0.511 272 A N 0.476 123.295 122.820 -0.002 0.000 1.877 272 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 272 A C 2.457 179.983 177.584 -0.096 0.000 1.186 272 A CA 1.485 53.531 52.037 0.015 0.000 0.620 272 A CB -0.909 18.112 19.000 0.034 0.000 0.822 272 A HN 0.459 nan 8.150 nan 0.000 0.443 273 L N -1.189 119.906 121.223 -0.214 0.000 2.042 273 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 273 L C 2.834 179.559 176.870 -0.241 0.000 1.076 273 L CA 1.989 56.671 54.840 -0.263 0.000 0.749 273 L CB -0.442 41.380 42.059 -0.394 0.000 0.893 273 L HN 0.607 nan 8.230 nan 0.000 0.432 274 M N -0.233 119.219 119.600 -0.247 0.000 2.086 274 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 274 M C 1.703 177.865 176.300 -0.231 0.000 1.067 274 M CA 1.925 57.085 55.300 -0.233 0.000 1.116 274 M CB -0.164 32.271 32.600 -0.275 0.000 1.348 274 M HN 0.157 nan 8.290 nan 0.000 0.407 275 D N 0.163 120.424 120.400 -0.231 0.000 2.149 275 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 275 D C 1.933 178.091 176.300 -0.236 0.000 0.990 275 D CA 1.645 55.574 54.000 -0.119 0.000 0.839 275 D CB -0.635 40.212 40.800 0.078 0.000 0.948 275 D HN 0.622 nan 8.370 nan 0.000 0.460 276 G N 0.485 108.993 108.800 -0.486 0.000 2.402 276 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 276 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 276 G C 1.804 176.444 174.900 -0.434 0.000 1.162 276 G CA 0.188 44.766 45.100 -0.870 0.000 0.777 276 G HN 0.242 nan 8.290 nan 0.000 0.539 277 L N 0.232 121.287 121.223 -0.280 0.000 2.046 277 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 277 L C 2.992 179.778 176.870 -0.139 0.000 1.077 277 L CA 0.553 55.286 54.840 -0.178 0.000 0.747 277 L CB -0.368 41.609 42.059 -0.136 0.000 0.896 277 L HN 0.092 nan 8.230 nan 0.000 0.432 278 V N -0.248 119.585 119.914 -0.134 0.000 2.427 278 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 278 V C 2.664 178.716 176.094 -0.071 0.000 1.051 278 V CA 1.645 63.893 62.300 -0.087 0.000 1.048 278 V CB -0.813 30.966 31.823 -0.074 0.000 0.666 278 V HN 0.474 nan 8.190 nan 0.000 0.456 279 A N 0.574 123.338 122.820 -0.093 0.000 1.969 279 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 279 A C 2.201 179.749 177.584 -0.059 0.000 1.169 279 A CA 1.595 53.603 52.037 -0.048 0.000 0.635 279 A CB -0.848 18.139 19.000 -0.022 0.000 0.810 279 A HN 0.556 nan 8.150 nan 0.000 0.445 280 G N -1.674 107.064 108.800 -0.104 0.000 3.026 280 G HA2 0.371 4.331 3.960 -0.000 0.000 0.208 280 G HA3 0.371 4.331 3.960 -0.000 0.000 0.208 280 G C 1.048 175.918 174.900 -0.050 0.000 1.169 280 G CA 0.476 45.530 45.100 -0.078 0.000 0.788 280 G HN 1.615 nan 8.290 nan 0.000 0.533 281 G N -1.614 107.160 108.800 -0.043 0.000 2.149 281 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 281 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 281 G C 0.183 175.066 174.900 -0.027 0.000 1.018 281 G CA 0.022 45.105 45.100 -0.027 0.000 0.728 281 G HN 0.530 nan 8.290 nan 0.000 0.508 282 C N 0.139 119.416 119.300 -0.038 0.000 2.391 282 C HA 0.689 5.149 4.460 -0.000 0.000 0.339 282 C C 0.710 175.682 174.990 -0.030 0.000 1.205 282 C CA -0.718 58.281 59.018 -0.032 0.000 1.937 282 C CB 1.574 29.289 27.740 -0.042 0.000 2.341 282 C HN 0.613 nan 8.230 nan 0.000 0.516 283 E N 1.712 121.902 120.200 -0.017 0.000 2.301 283 E HA 0.552 4.902 4.350 -0.000 0.000 0.275 283 E C -1.346 175.243 176.600 -0.019 0.000 1.030 283 E CA -0.166 56.225 56.400 -0.015 0.000 0.852 283 E CB 0.898 30.598 29.700 0.001 0.000 1.060 283 E HN 0.509 nan 8.360 nan 0.000 0.401 284 V N 4.406 124.300 119.914 -0.032 0.000 2.735 284 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 284 V C -0.524 175.537 176.094 -0.055 0.000 1.061 284 V CA -0.984 61.293 62.300 -0.038 0.000 0.913 284 V CB 1.980 33.764 31.823 -0.065 0.000 1.005 284 V HN 0.598 nan 8.190 nan 0.000 0.428 285 K N 4.115 124.486 120.400 -0.048 0.000 2.413 285 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 285 K C -1.223 175.252 176.600 -0.209 0.000 0.946 285 K CA -0.366 55.826 56.287 -0.159 0.000 0.823 285 K CB 2.357 34.840 32.500 -0.028 0.000 1.109 285 K HN 0.634 nan 8.250 nan 0.000 0.427 286 L N 3.994 125.012 121.223 -0.343 0.000 2.305 286 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 286 L C -1.414 175.272 176.870 -0.306 0.000 1.013 286 L CA -0.735 54.014 54.840 -0.152 0.000 0.819 286 L CB 0.455 42.502 42.059 -0.020 0.000 1.227 286 L HN 0.393 nan 8.230 nan 0.000 0.417 287 F N 4.362 124.406 119.950 0.158 0.000 2.460 287 F HA 0.382 4.909 4.527 -0.000 0.000 0.341 287 F C 0.029 175.774 175.800 -0.091 0.000 1.130 287 F CA -0.720 57.311 58.000 0.051 0.000 0.962 287 F CB 1.610 40.617 39.000 0.013 0.000 1.171 287 F HN 0.322 nan 8.300 nan 0.000 0.436 288 K N 4.689 125.069 120.400 -0.034 0.000 2.284 288 K HA 0.316 4.636 4.320 -0.000 0.000 0.287 288 K C 0.757 177.244 176.600 -0.188 0.000 1.081 288 K CA -0.216 55.806 56.287 -0.440 0.000 0.910 288 K CB 0.569 32.886 32.500 -0.304 0.000 1.088 288 K HN 0.826 nan 8.250 nan 0.000 0.478 289 L N 2.574 123.666 121.223 -0.219 0.000 2.127 289 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 289 L C 2.077 178.888 176.870 -0.098 0.000 1.089 289 L CA 1.536 56.303 54.840 -0.122 0.000 0.757 289 L CB -0.473 41.511 42.059 -0.125 0.000 0.899 289 L HN 0.712 nan 8.230 nan 0.000 0.434 290 S N -2.007 113.624 115.700 -0.116 0.000 2.603 290 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 290 S C 1.185 175.754 174.600 -0.053 0.000 0.972 290 S CA 0.293 58.444 58.200 -0.081 0.000 0.935 290 S CB 0.394 63.540 63.200 -0.090 0.000 0.769 290 S HN 0.219 nan 8.310 nan 0.000 0.536 291 V N 0.452 120.340 119.914 -0.042 0.000 3.329 291 V HA 0.372 4.492 4.120 -0.000 0.000 0.317 291 V C -0.204 175.903 176.094 0.022 0.000 1.495 291 V CA -0.050 62.243 62.300 -0.012 0.000 1.105 291 V CB 0.732 32.545 31.823 -0.017 0.000 0.985 291 V HN 0.440 nan 8.190 nan 0.000 0.475 292 S N 0.226 115.940 115.700 0.023 0.000 2.600 292 S HA 0.519 4.989 4.470 -0.000 0.000 0.300 292 S C -1.059 173.533 174.600 -0.013 0.000 1.087 292 S CA -0.465 57.768 58.200 0.056 0.000 0.965 292 S CB 2.246 65.529 63.200 0.138 0.000 1.089 292 S HN 0.411 nan 8.310 nan 0.000 0.496 293 D N 0.553 120.940 120.400 -0.023 0.000 2.313 293 D HA 0.230 4.870 4.640 -0.000 0.000 0.239 293 D C 1.169 177.375 176.300 -0.157 0.000 1.142 293 D CA -0.414 53.563 54.000 -0.037 0.000 0.847 293 D CB 0.655 41.490 40.800 0.058 0.000 1.082 293 D HN 0.421 nan 8.370 nan 0.000 0.480 294 R N 3.403 123.815 120.500 -0.148 0.000 2.119 294 R HA -0.208 4.132 4.340 -0.000 0.000 0.246 294 R C 0.991 177.145 176.300 -0.245 0.000 1.146 294 R CA 1.474 57.458 56.100 -0.193 0.000 0.962 294 R CB -0.023 30.197 30.300 -0.134 0.000 0.863 294 R HN 0.563 nan 8.270 nan 0.000 0.442 295 N N 0.551 119.091 118.700 -0.266 0.000 2.244 295 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 295 N C 1.003 176.322 175.510 -0.319 0.000 1.016 295 N CA 1.123 53.953 53.050 -0.367 0.000 0.866 295 N CB -0.213 37.895 38.487 -0.631 0.000 0.980 295 N HN 0.309 nan 8.380 nan 0.000 0.430 296 D N 0.497 120.738 120.400 -0.264 0.000 2.234 296 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 296 D C 2.034 178.131 176.300 -0.338 0.000 0.962 296 D CA 0.301 54.181 54.000 -0.199 0.000 0.855 296 D CB 0.227 40.990 40.800 -0.062 0.000 0.951 296 D HN 0.009 nan 8.370 nan 0.000 0.500 297 V N 1.570 121.153 119.914 -0.552 0.000 2.323 297 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 297 V C 2.482 178.366 176.094 -0.349 0.000 1.041 297 V CA 0.823 62.660 62.300 -0.773 0.000 1.025 297 V CB -0.104 31.274 31.823 -0.740 0.000 0.656 297 V HN 0.172 nan 8.190 nan 0.000 0.451 298 I N 0.544 120.956 120.570 -0.263 0.000 2.208 298 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 298 I C 2.470 178.500 176.117 -0.144 0.000 1.097 298 I CA 1.926 63.121 61.300 -0.175 0.000 1.363 298 I CB -1.108 36.792 38.000 -0.167 0.000 1.051 298 I HN 0.421 nan 8.210 nan 0.000 0.413 299 K N 0.998 121.305 120.400 -0.154 0.000 2.103 299 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 299 K C 1.872 178.420 176.600 -0.088 0.000 1.048 299 K CA 1.373 57.586 56.287 -0.123 0.000 0.930 299 K CB 0.106 32.548 32.500 -0.095 0.000 0.716 299 K HN 0.173 nan 8.250 nan 0.000 0.444 300 E N 0.723 120.897 120.200 -0.043 0.000 2.152 300 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 300 E C 2.006 178.618 176.600 0.021 0.000 0.983 300 E CA 0.878 57.302 56.400 0.040 0.000 0.818 300 E CB -0.070 29.741 29.700 0.185 0.000 0.758 300 E HN 0.476 nan 8.360 nan 0.000 0.467 301 I N 0.894 121.454 120.570 -0.015 0.000 2.493 301 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 301 I C 2.377 178.480 176.117 -0.023 0.000 1.160 301 I CA 0.262 61.556 61.300 -0.010 0.000 1.445 301 I CB -0.178 37.804 38.000 -0.030 0.000 1.086 301 I HN 0.082 nan 8.210 nan 0.000 0.433 302 L N 0.904 122.090 121.223 -0.062 0.000 2.013 302 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 302 L C 1.877 178.727 176.870 -0.033 0.000 1.073 302 L CA 2.111 56.901 54.840 -0.083 0.000 0.753 302 L CB -0.621 41.299 42.059 -0.231 0.000 0.890 302 L HN 0.153 nan 8.230 nan 0.000 0.432 303 D N -0.341 120.048 120.400 -0.018 0.000 2.289 303 D HA 0.151 4.791 4.640 -0.000 0.000 0.207 303 D C 0.866 177.195 176.300 0.048 0.000 0.966 303 D CA 0.807 54.835 54.000 0.046 0.000 0.868 303 D CB -0.036 40.800 40.800 0.061 0.000 0.943 303 D HN 0.444 nan 8.370 nan 0.000 0.514 304 A N 0.277 123.119 122.820 0.036 0.000 2.407 304 A HA 0.224 4.544 4.320 -0.000 0.000 0.248 304 A C 1.162 178.766 177.584 0.033 0.000 1.082 304 A CA -0.068 51.992 52.037 0.038 0.000 0.785 304 A CB 0.504 19.530 19.000 0.045 0.000 1.020 304 A HN 0.071 nan 8.150 nan 0.000 0.489 305 R N 0.448 120.966 120.500 0.029 0.000 2.282 305 R HA 0.322 4.662 4.340 -0.000 0.000 0.195 305 R C 0.246 176.559 176.300 0.021 0.000 0.909 305 R CA 0.839 56.953 56.100 0.024 0.000 1.039 305 R CB 0.432 30.744 30.300 0.019 0.000 1.015 305 R HN 0.749 nan 8.270 nan 0.000 0.513 306 A N 0.674 123.509 122.820 0.024 0.000 2.414 306 A HA 0.610 4.930 4.320 -0.000 0.000 0.306 306 A C -1.073 176.536 177.584 0.041 0.000 1.054 306 A CA -0.514 51.539 52.037 0.026 0.000 0.724 306 A CB 2.057 21.067 19.000 0.016 0.000 1.267 306 A HN -0.039 nan 8.150 nan 0.000 0.418 307 V N 3.413 123.355 119.914 0.047 0.000 2.447 307 V HA 0.367 4.487 4.120 -0.000 0.000 0.292 307 V C -0.655 175.493 176.094 0.089 0.000 1.021 307 V CA -0.200 62.138 62.300 0.064 0.000 0.850 307 V CB 1.100 32.947 31.823 0.042 0.000 1.005 307 V HN 0.743 nan 8.190 nan 0.000 0.426 308 L N 5.333 126.638 121.223 0.138 0.000 2.296 308 L HA 0.720 5.060 4.340 -0.000 0.000 0.286 308 L C -0.628 176.398 176.870 0.259 0.000 1.023 308 L CA -0.791 54.185 54.840 0.226 0.000 0.812 308 L CB 1.832 44.051 42.059 0.266 0.000 1.223 308 L HN 0.315 nan 8.230 nan 0.000 0.421 309 V N 1.977 121.981 119.914 0.149 0.000 2.487 309 V HA 0.743 4.863 4.120 -0.000 0.000 0.298 309 V C 0.410 176.216 176.094 -0.481 0.000 1.028 309 V CA -0.404 61.872 62.300 -0.041 0.000 0.860 309 V CB 1.771 33.563 31.823 -0.051 0.000 0.991 309 V HN 0.915 nan 8.190 nan 0.000 0.427 310 G N 2.120 110.450 108.800 -0.784 0.000 2.481 310 G HA2 0.742 4.702 3.960 -0.000 0.000 0.315 310 G HA3 0.742 4.702 3.960 -0.000 0.000 0.315 310 G C -0.945 173.659 174.900 -0.494 0.000 1.231 310 G CA -0.596 43.635 45.100 -1.449 0.000 0.968 310 G HN 0.899 nan 8.290 nan 0.000 0.482 311 S N 0.932 116.419 115.700 -0.355 0.000 2.578 311 S HA 0.635 5.105 4.470 -0.000 0.000 0.285 311 S C -3.098 171.458 174.600 -0.073 0.000 1.126 311 S CA -0.642 57.477 58.200 -0.134 0.000 0.878 311 S CB 1.978 65.101 63.200 -0.128 0.000 1.091 311 S HN 0.330 nan 8.310 nan 0.000 0.450 312 P HA 0.425 nan 4.420 nan 0.000 0.289 312 P C -0.840 176.434 177.300 -0.043 0.000 1.299 312 P CA -0.286 62.814 63.100 0.000 0.000 0.766 312 P CB 0.484 32.198 31.700 0.024 0.000 1.226 313 T N 0.792 115.305 114.554 -0.067 0.000 2.797 313 T HA 0.632 4.982 4.350 -0.000 0.000 0.279 313 T C -0.340 174.278 174.700 -0.136 0.000 0.991 313 T CA -0.249 61.779 62.100 -0.120 0.000 0.979 313 T CB 0.094 68.852 68.868 -0.183 0.000 0.943 313 T HN 0.262 nan 8.240 nan 0.000 0.444 314 I N 3.336 123.848 120.570 -0.097 0.000 2.533 314 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 314 I C -0.643 175.450 176.117 -0.040 0.000 1.056 314 I CA -0.639 60.627 61.300 -0.058 0.000 1.057 314 I CB 1.117 39.106 38.000 -0.017 0.000 1.240 314 I HN 0.616 nan 8.210 nan 0.000 0.423 315 N N 7.008 125.708 118.700 -0.001 0.000 2.714 315 N HA -0.245 4.495 4.740 -0.000 0.000 0.252 315 N C 0.037 175.545 175.510 -0.002 0.000 1.014 315 N CA 1.221 54.292 53.050 0.036 0.000 0.735 315 N CB -1.141 37.371 38.487 0.042 0.000 0.924 315 N HN 0.869 nan 8.380 nan 0.000 0.540 316 N N -1.953 116.716 118.700 -0.052 0.000 2.732 316 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 316 N C -0.287 175.182 175.510 -0.070 0.000 1.097 316 N CA 1.656 54.664 53.050 -0.071 0.000 0.812 316 N CB -0.533 37.941 38.487 -0.022 0.000 1.148 316 N HN 0.663 nan 8.380 nan 0.000 0.572 317 D N -0.117 120.244 120.400 -0.064 0.000 2.654 317 D HA 0.515 5.155 4.640 -0.000 0.000 0.255 317 D C 0.441 176.700 176.300 -0.068 0.000 1.101 317 D CA -0.598 53.367 54.000 -0.058 0.000 1.116 317 D CB 2.036 42.813 40.800 -0.039 0.000 1.348 317 D HN 0.052 nan 8.370 nan 0.000 0.609 318 I N -1.148 119.384 120.570 -0.063 0.000 3.021 318 I HA 0.314 4.484 4.170 -0.000 0.000 0.303 318 I C -0.169 175.912 176.117 -0.059 0.000 1.044 318 I CA -0.742 60.517 61.300 -0.068 0.000 1.266 318 I CB 0.602 38.560 38.000 -0.071 0.000 1.447 318 I HN 0.112 nan 8.210 nan 0.000 0.593 319 L N 4.249 125.435 121.223 -0.062 0.000 2.410 319 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 319 L C -1.748 175.087 176.870 -0.058 0.000 1.144 319 L CA -1.671 53.135 54.840 -0.058 0.000 0.863 319 L CB 0.291 42.312 42.059 -0.063 0.000 1.140 319 L HN 0.459 nan 8.230 nan 0.000 0.463 320 P HA -0.156 nan 4.420 nan 0.000 0.218 320 P C 1.557 178.824 177.300 -0.056 0.000 1.146 320 P CA 0.829 63.899 63.100 -0.049 0.000 0.813 320 P CB 0.228 31.904 31.700 -0.040 0.000 0.778 321 V N -1.042 118.834 119.914 -0.063 0.000 2.913 321 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 321 V C 2.142 178.191 176.094 -0.075 0.000 1.098 321 V CA 1.406 63.664 62.300 -0.070 0.000 1.121 321 V CB -0.737 31.038 31.823 -0.079 0.000 0.714 321 V HN 0.017 nan 8.190 nan 0.000 0.487 322 V N -0.911 118.958 119.914 -0.075 0.000 3.235 322 V HA -0.090 4.030 4.120 -0.000 0.000 0.259 322 V C 2.367 178.419 176.094 -0.069 0.000 1.133 322 V CA 1.396 63.650 62.300 -0.077 0.000 1.128 322 V CB 0.084 31.857 31.823 -0.083 0.000 0.757 322 V HN 0.541 nan 8.190 nan 0.000 0.469 323 S N 0.690 116.352 115.700 -0.062 0.000 2.359 323 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 323 S C -0.074 174.493 174.600 -0.056 0.000 1.035 323 S CA 1.953 60.119 58.200 -0.056 0.000 1.018 323 S CB -1.164 62.006 63.200 -0.049 0.000 0.876 323 S HN 0.491 nan 8.310 nan 0.000 0.448 324 P HA -0.095 nan 4.420 nan 0.000 0.215 324 P C 1.670 178.932 177.300 -0.065 0.000 1.157 324 P CA 0.750 63.815 63.100 -0.058 0.000 0.874 324 P CB -0.092 31.572 31.700 -0.060 0.000 0.790 325 L N -0.972 120.208 121.223 -0.073 0.000 2.083 325 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 325 L C 2.095 178.925 176.870 -0.067 0.000 1.083 325 L CA 1.845 56.638 54.840 -0.079 0.000 0.752 325 L CB -0.893 41.116 42.059 -0.084 0.000 0.899 325 L HN 0.025 nan 8.230 nan 0.000 0.433 326 L N -0.713 120.474 121.223 -0.060 0.000 2.027 326 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 326 L C 2.245 179.085 176.870 -0.050 0.000 1.074 326 L CA 1.280 56.088 54.840 -0.053 0.000 0.745 326 L CB -0.636 41.391 42.059 -0.052 0.000 0.898 326 L HN 0.219 nan 8.230 nan 0.000 0.433 327 D N -0.342 120.028 120.400 -0.049 0.000 2.264 327 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 327 D C 1.555 177.826 176.300 -0.048 0.000 0.966 327 D CA 1.153 55.126 54.000 -0.045 0.000 0.864 327 D CB 0.078 40.853 40.800 -0.041 0.000 0.933 327 D HN 0.329 nan 8.370 nan 0.000 0.499 328 D N -0.289 120.078 120.400 -0.054 0.000 2.194 328 D HA 0.004 4.644 4.640 -0.000 0.000 0.204 328 D C 2.242 178.502 176.300 -0.067 0.000 0.964 328 D CA 0.369 54.333 54.000 -0.060 0.000 0.846 328 D CB 0.186 40.945 40.800 -0.068 0.000 0.962 328 D HN 0.090 nan 8.370 nan 0.000 0.490 329 L N -0.433 120.751 121.223 -0.064 0.000 2.109 329 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 329 L C 2.368 179.202 176.870 -0.060 0.000 1.086 329 L CA 0.353 55.155 54.840 -0.063 0.000 0.760 329 L CB -0.193 41.835 42.059 -0.052 0.000 0.910 329 L HN 0.023 nan 8.230 nan 0.000 0.437 330 V N 0.254 120.136 119.914 -0.053 0.000 2.287 330 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 330 V C 2.570 178.630 176.094 -0.057 0.000 1.053 330 V CA 2.164 64.435 62.300 -0.048 0.000 1.027 330 V CB -1.180 30.619 31.823 -0.041 0.000 0.646 330 V HN 0.578 nan 8.190 nan 0.000 0.447 331 G N -0.781 107.982 108.800 -0.061 0.000 2.403 331 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 331 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 331 G C 1.490 176.323 174.900 -0.112 0.000 1.154 331 G CA 0.440 45.497 45.100 -0.070 0.000 0.784 331 G HN 0.481 nan 8.290 nan 0.000 0.538 332 L N -0.547 120.606 121.223 -0.117 0.000 2.478 332 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 332 L C 0.863 177.636 176.870 -0.161 0.000 1.140 332 L CA -0.157 54.585 54.840 -0.163 0.000 0.842 332 L CB -0.108 41.869 42.059 -0.137 0.000 0.953 332 L HN 0.177 nan 8.230 nan 0.000 0.452 333 R N -0.713 119.718 120.500 -0.114 0.000 3.022 333 R HA -0.157 4.183 4.340 -0.000 0.000 0.248 333 R C -2.248 174.009 176.300 -0.071 0.000 0.874 333 R CA -0.483 55.564 56.100 -0.087 0.000 0.626 333 R CB -1.764 28.479 30.300 -0.094 0.000 1.255 333 R HN 0.192 nan 8.270 nan 0.000 0.496 334 P HA -0.070 nan 4.420 nan 0.000 0.265 334 P C -0.268 177.025 177.300 -0.013 0.000 1.193 334 P CA 0.246 63.327 63.100 -0.032 0.000 0.765 334 P CB 0.621 32.306 31.700 -0.026 0.000 0.823 335 K N 3.646 124.049 120.400 0.006 0.000 2.183 335 K HA 0.202 4.522 4.320 -0.000 0.000 0.274 335 K C 0.057 176.671 176.600 0.024 0.000 1.009 335 K CA -0.480 55.818 56.287 0.018 0.000 0.888 335 K CB 0.110 32.632 32.500 0.036 0.000 1.078 335 K HN 0.385 nan 8.250 nan 0.000 0.459 336 N N 2.847 121.559 118.700 0.020 0.000 2.727 336 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 336 N C -1.753 173.768 175.510 0.019 0.000 1.040 336 N CA 0.908 53.971 53.050 0.020 0.000 0.712 336 N CB -0.363 38.140 38.487 0.027 0.000 0.912 336 N HN 0.518 nan 8.380 nan 0.000 0.545 337 K N -0.022 120.387 120.400 0.014 0.000 2.259 337 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 337 K C -0.319 176.289 176.600 0.013 0.000 0.936 337 K CA -0.816 55.480 56.287 0.014 0.000 0.810 337 K CB 2.088 34.594 32.500 0.012 0.000 1.143 337 K HN 0.008 nan 8.250 nan 0.000 0.427 338 V N 0.992 120.915 119.914 0.015 0.000 2.612 338 V HA 0.741 4.861 4.120 -0.000 0.000 0.301 338 V C 0.546 176.653 176.094 0.021 0.000 1.046 338 V CA -0.395 61.914 62.300 0.015 0.000 0.946 338 V CB 1.787 33.616 31.823 0.011 0.000 1.003 338 V HN 0.958 nan 8.190 nan 0.000 0.459 339 G N 2.675 111.489 108.800 0.024 0.000 2.766 339 G HA2 0.767 4.727 3.960 -0.000 0.000 0.288 339 G HA3 0.767 4.727 3.960 -0.000 0.000 0.288 339 G C -2.066 172.863 174.900 0.048 0.000 1.408 339 G CA -0.617 44.505 45.100 0.037 0.000 0.852 339 G HN 0.719 nan 8.290 nan 0.000 0.487 340 L N -0.673 120.597 121.223 0.078 0.000 2.591 340 L HA 0.811 5.151 4.340 -0.000 0.000 0.257 340 L C -0.610 176.358 176.870 0.163 0.000 0.935 340 L CA -0.417 54.487 54.840 0.107 0.000 0.873 340 L CB 1.727 43.851 42.059 0.108 0.000 1.397 340 L HN 1.248 nan 8.230 nan 0.000 0.414 341 A N 3.339 126.241 122.820 0.137 0.000 2.340 341 A HA 0.966 5.286 4.320 -0.000 0.000 0.331 341 A C -1.146 176.564 177.584 0.210 0.000 1.140 341 A CA -0.247 51.844 52.037 0.090 0.000 0.801 341 A CB 0.880 19.884 19.000 0.007 0.000 1.234 341 A HN 1.117 nan 8.150 nan 0.000 0.469 342 F N -1.121 118.840 119.950 0.019 0.000 2.741 342 F HA 0.888 5.415 4.527 -0.000 0.000 0.313 342 F C -0.061 175.760 175.800 0.035 0.000 1.153 342 F CA -0.316 57.698 58.000 0.023 0.000 0.931 342 F CB 1.037 40.046 39.000 0.016 0.000 1.335 342 F HN 1.501 nan 8.300 nan 0.000 0.460 343 G N -0.113 108.847 108.800 0.267 0.000 2.339 343 G HA2 0.624 4.584 3.960 -0.000 0.000 0.302 343 G HA3 0.624 4.584 3.960 -0.000 0.000 0.302 343 G C -2.103 172.904 174.900 0.180 0.000 1.425 343 G CA -0.277 44.912 45.100 0.148 0.000 0.899 343 G HN 1.481 nan 8.290 nan 0.000 0.619 344 A N -0.594 122.310 122.820 0.141 0.000 2.248 344 A HA 1.102 5.422 4.320 -0.000 0.000 0.316 344 A C -0.505 177.142 177.584 0.105 0.000 1.101 344 A CA -0.062 52.035 52.037 0.100 0.000 0.875 344 A CB 1.145 20.188 19.000 0.072 0.000 1.207 344 A HN 2.287 nan 8.150 nan 0.000 0.504 345 Y N -4.513 115.683 120.300 -0.173 0.000 2.702 345 Y HA 0.595 5.145 4.550 -0.000 0.000 0.336 345 Y C 0.441 175.971 175.900 -0.617 0.000 1.203 345 Y CA -0.405 57.482 58.100 -0.356 0.000 1.072 345 Y CB 0.790 39.045 38.460 -0.341 0.000 1.327 345 Y HN 0.723 nan 8.280 nan 0.000 0.456 346 G N -0.605 107.672 108.800 -0.870 0.000 2.709 346 G HA2 0.238 4.198 3.960 -0.000 0.000 0.208 346 G HA3 0.238 4.198 3.960 -0.000 0.000 0.208 346 G C 0.133 174.582 174.900 -0.751 0.000 1.129 346 G CA 0.511 44.665 45.100 -1.575 0.000 0.793 346 G HN 1.010 nan 8.290 nan 0.000 0.524 347 W N -2.510 118.646 121.300 -0.240 0.000 5.536 347 W HA 0.359 5.019 4.660 0.000 0.000 0.165 347 W C 1.803 178.379 176.519 0.096 0.000 1.879 347 W CA 0.659 57.980 57.345 -0.042 0.000 1.983 347 W CB -0.080 29.366 29.460 -0.023 0.000 0.657 347 W HN -0.037 nan 8.180 nan 0.000 1.106 348 G N 0.624 109.454 108.800 0.050 0.000 2.719 348 G HA2 0.429 4.389 3.960 -0.000 0.000 0.211 348 G HA3 0.429 4.389 3.960 -0.000 0.000 0.211 348 G C 0.950 175.686 174.900 -0.274 0.000 1.140 348 G CA 0.794 45.890 45.100 -0.006 0.000 0.790 348 G HN 1.002 nan 8.290 nan 0.000 0.529 349 G N -1.156 107.404 108.800 -0.400 0.000 2.693 349 G HA2 0.365 4.325 3.960 -0.000 0.000 0.226 349 G HA3 0.365 4.325 3.960 -0.000 0.000 0.226 349 G C 0.756 175.478 174.900 -0.297 0.000 1.354 349 G CA 0.556 45.366 45.100 -0.484 0.000 0.873 349 G HN 1.708 nan 8.290 nan 0.000 0.562 350 G N -3.259 105.393 108.800 -0.246 0.000 3.382 350 G HA2 0.383 4.343 3.960 -0.000 0.000 0.214 350 G HA3 0.383 4.343 3.960 -0.000 0.000 0.214 350 G C 1.586 176.409 174.900 -0.128 0.000 1.025 350 G CA 1.418 46.422 45.100 -0.160 0.000 0.869 350 G HN 2.285 nan 8.290 nan 0.000 0.458 351 A N 0.350 123.093 122.820 -0.129 0.000 1.969 351 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 351 A C 2.086 179.613 177.584 -0.095 0.000 1.169 351 A CA 2.441 54.417 52.037 -0.102 0.000 0.635 351 A CB -0.331 18.613 19.000 -0.095 0.000 0.810 351 A HN 0.499 nan 8.150 nan 0.000 0.445 352 Q N 0.074 119.813 119.800 -0.103 0.000 2.124 352 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 352 Q C 2.058 178.016 176.000 -0.070 0.000 0.977 352 Q CA 1.769 57.523 55.803 -0.080 0.000 0.850 352 Q CB -0.134 28.553 28.738 -0.084 0.000 0.901 352 Q HN 0.462 nan 8.270 nan 0.000 0.429 353 K N 0.116 120.468 120.400 -0.080 0.000 1.985 353 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 353 K C 2.079 178.647 176.600 -0.054 0.000 1.047 353 K CA 1.581 57.830 56.287 -0.064 0.000 0.932 353 K CB -0.533 31.926 32.500 -0.068 0.000 0.716 353 K HN 0.341 nan 8.250 nan 0.000 0.439 354 I N 1.222 121.756 120.570 -0.060 0.000 2.208 354 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 354 I C 2.464 178.549 176.117 -0.052 0.000 1.097 354 I CA 1.050 62.318 61.300 -0.053 0.000 1.363 354 I CB -0.334 37.632 38.000 -0.057 0.000 1.051 354 I HN 0.119 nan 8.210 nan 0.000 0.413 355 L N 0.439 121.626 121.223 -0.061 0.000 2.012 355 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 355 L C 2.569 179.414 176.870 -0.042 0.000 1.073 355 L CA 1.719 56.523 54.840 -0.060 0.000 0.748 355 L CB -0.515 41.496 42.059 -0.079 0.000 0.891 355 L HN 0.270 nan 8.230 nan 0.000 0.431 356 E N -0.552 119.627 120.200 -0.035 0.000 2.106 356 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 356 E C 2.035 178.621 176.600 -0.023 0.000 0.984 356 E CA 1.080 57.467 56.400 -0.023 0.000 0.806 356 E CB 0.002 29.691 29.700 -0.019 0.000 0.750 356 E HN 0.441 nan 8.360 nan 0.000 0.458 357 E N 1.059 121.241 120.200 -0.029 0.000 2.051 357 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 357 E C 2.089 178.673 176.600 -0.027 0.000 0.991 357 E CA 0.911 57.294 56.400 -0.027 0.000 0.799 357 E CB 0.155 29.837 29.700 -0.030 0.000 0.748 357 E HN 0.062 nan 8.360 nan 0.000 0.449 358 R N 0.247 120.728 120.500 -0.031 0.000 2.092 358 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 358 R C 2.583 178.866 176.300 -0.029 0.000 1.119 358 R CA 0.693 56.774 56.100 -0.032 0.000 0.970 358 R CB -0.485 29.792 30.300 -0.039 0.000 0.864 358 R HN 0.359 nan 8.270 nan 0.000 0.440 359 L N 0.639 121.846 121.223 -0.025 0.000 2.141 359 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 359 L C 2.232 179.093 176.870 -0.015 0.000 1.094 359 L CA 1.416 56.245 54.840 -0.018 0.000 0.763 359 L CB -0.214 41.838 42.059 -0.010 0.000 0.908 359 L HN 0.138 nan 8.230 nan 0.000 0.437 360 K N -0.246 120.145 120.400 -0.015 0.000 2.155 360 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 360 K C 2.107 178.698 176.600 -0.015 0.000 1.052 360 K CA 1.020 57.300 56.287 -0.012 0.000 0.948 360 K CB -0.112 32.381 32.500 -0.012 0.000 0.728 360 K HN 0.223 nan 8.250 nan 0.000 0.448 361 A N 0.992 123.800 122.820 -0.019 0.000 2.067 361 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 361 A C 2.048 179.618 177.584 -0.024 0.000 1.158 361 A CA 1.573 53.597 52.037 -0.021 0.000 0.661 361 A CB -0.364 18.622 19.000 -0.024 0.000 0.801 361 A HN 0.292 nan 8.150 nan 0.000 0.452 362 A N -1.336 121.470 122.820 -0.025 0.000 2.275 362 A HA 0.324 4.644 4.320 -0.000 0.000 0.212 362 A C 0.771 178.342 177.584 -0.023 0.000 1.201 362 A CA 0.346 52.365 52.037 -0.029 0.000 0.843 362 A CB -0.098 18.884 19.000 -0.031 0.000 0.873 362 A HN 0.246 nan 8.150 nan 0.000 0.492 363 K N -0.753 119.637 120.400 -0.017 0.000 3.125 363 K HA -0.166 4.154 4.320 -0.000 0.000 0.268 363 K C -0.559 176.037 176.600 -0.007 0.000 1.078 363 K CA 0.801 57.082 56.287 -0.011 0.000 0.775 363 K CB -2.359 30.134 32.500 -0.011 0.000 1.253 363 K HN 0.628 nan 8.250 nan 0.000 0.486 364 I N 1.073 121.639 120.570 -0.006 0.000 2.321 364 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 364 I C 1.004 177.123 176.117 0.003 0.000 0.998 364 I CA -0.522 60.778 61.300 -0.000 0.000 1.227 364 I CB 1.389 39.390 38.000 0.001 0.000 1.368 364 I HN 0.042 nan 8.210 nan 0.000 0.466 365 E N 7.463 127.667 120.200 0.006 0.000 2.217 365 E HA 0.192 4.542 4.350 -0.000 0.000 0.279 365 E C -0.765 175.841 176.600 0.010 0.000 1.068 365 E CA -0.500 55.904 56.400 0.006 0.000 0.882 365 E CB 0.713 30.417 29.700 0.007 0.000 1.039 365 E HN 0.506 nan 8.360 nan 0.000 0.418 366 L N 5.865 127.093 121.223 0.009 0.000 2.462 366 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 366 L C 1.468 178.346 176.870 0.013 0.000 1.166 366 L CA -0.246 54.603 54.840 0.014 0.000 0.880 366 L CB 0.366 42.432 42.059 0.013 0.000 1.142 366 L HN 0.690 nan 8.230 nan 0.000 0.473 367 I N 3.350 123.930 120.570 0.016 0.000 3.444 367 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 367 I C 0.647 176.771 176.117 0.011 0.000 1.302 367 I CA 0.427 61.733 61.300 0.011 0.000 1.368 367 I CB -0.276 37.728 38.000 0.007 0.000 1.048 367 I HN 0.633 nan 8.210 nan 0.000 0.487 368 A N 0.403 123.232 122.820 0.015 0.000 2.483 368 A HA 0.325 4.645 4.320 -0.000 0.000 0.298 368 A C -0.243 177.351 177.584 0.016 0.000 1.052 368 A CA -0.674 51.373 52.037 0.015 0.000 0.978 368 A CB -0.121 18.890 19.000 0.018 0.000 1.506 368 A HN 0.219 nan 8.150 nan 0.000 0.388 369 E N 1.984 122.190 120.200 0.010 0.000 2.390 369 E HA 0.501 4.851 4.350 -0.000 0.000 0.261 369 E C -2.171 174.434 176.600 0.009 0.000 1.076 369 E CA -0.665 55.739 56.400 0.007 0.000 0.905 369 E CB 0.326 30.026 29.700 0.001 0.000 0.984 369 E HN 0.418 nan 8.360 nan 0.000 0.427 370 P HA -0.129 nan 4.420 nan 0.000 0.015 370 P C -0.846 176.468 177.300 0.024 0.000 0.708 370 P CA 0.855 63.959 63.100 0.006 0.000 1.035 370 P CB -0.611 31.091 31.700 0.002 0.000 1.908 371 G N 2.531 111.353 108.800 0.037 0.000 2.616 371 G HA2 0.483 4.443 3.960 -0.000 0.000 0.268 371 G HA3 0.483 4.443 3.960 -0.000 0.000 0.268 371 G C -2.470 172.480 174.900 0.083 0.000 1.213 371 G CA -1.408 43.732 45.100 0.066 0.000 0.926 371 G HN 0.147 nan 8.290 nan 0.000 0.523 372 P HA 0.134 nan 4.420 nan 0.000 0.260 372 P C -0.138 177.252 177.300 0.150 0.000 1.172 372 P CA 0.616 63.778 63.100 0.104 0.000 0.760 372 P CB 0.798 32.542 31.700 0.073 0.000 0.773 373 T N 2.485 117.123 114.554 0.139 0.000 2.933 373 T HA 0.567 4.917 4.350 -0.000 0.000 0.305 373 T C -1.358 173.465 174.700 0.205 0.000 1.092 373 T CA -0.550 61.667 62.100 0.194 0.000 1.008 373 T CB 0.854 69.820 68.868 0.164 0.000 1.102 373 T HN -0.008 nan 8.240 nan 0.000 0.469 374 V N 4.304 124.331 119.914 0.189 0.000 2.789 374 V HA 0.539 4.659 4.120 -0.000 0.000 0.311 374 V C -0.454 175.472 176.094 -0.278 0.000 1.073 374 V CA -0.877 61.444 62.300 0.035 0.000 0.921 374 V CB 2.093 33.943 31.823 0.045 0.000 1.009 374 V HN 0.931 nan 8.190 nan 0.000 0.426 375 Q N 2.608 122.165 119.800 -0.406 0.000 2.331 375 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 375 Q C -0.111 175.729 176.000 -0.267 0.000 0.957 375 Q CA 0.020 55.333 55.803 -0.817 0.000 0.923 375 Q CB 0.666 28.986 28.738 -0.697 0.000 1.212 375 Q HN 0.772 nan 8.270 nan 0.000 0.443 376 W N 1.419 122.557 121.300 -0.269 0.000 1.772 376 W HA -0.402 4.258 4.660 -0.000 0.000 0.288 376 W C -0.319 176.170 176.519 -0.050 0.000 1.867 376 W CA 0.598 57.880 57.345 -0.105 0.000 2.186 376 W CB -1.253 28.164 29.460 -0.071 0.000 0.953 376 W HN 0.443 nan 8.180 nan 0.000 0.446 377 V N 1.204 121.260 119.914 0.236 0.000 2.769 377 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 377 V C -2.140 174.005 176.094 0.085 0.000 1.061 377 V CA -1.663 60.717 62.300 0.133 0.000 0.931 377 V CB 1.652 33.531 31.823 0.094 0.000 1.010 377 V HN -0.210 nan 8.190 nan 0.000 0.433 378 P HA 0.474 nan 4.420 nan 0.000 0.278 378 P C -0.693 176.630 177.300 0.040 0.000 1.238 378 P CA -0.419 62.711 63.100 0.050 0.000 0.794 378 P CB 0.732 32.461 31.700 0.047 0.000 0.955 379 R N 0.715 121.235 120.500 0.033 0.000 2.797 379 R HA 0.466 4.806 4.340 -0.000 0.000 0.251 379 R C 1.844 178.154 176.300 0.017 0.000 1.107 379 R CA -0.695 55.420 56.100 0.024 0.000 1.084 379 R CB 0.295 30.610 30.300 0.026 0.000 1.205 379 R HN 0.520 nan 8.270 nan 0.000 0.515 380 G N 1.279 110.084 108.800 0.009 0.000 2.574 380 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 380 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 380 G C 1.168 176.069 174.900 0.002 0.000 1.173 380 G CA 1.285 46.385 45.100 0.000 0.000 0.772 380 G HN 0.759 nan 8.290 nan 0.000 0.585 381 E N 1.064 121.269 120.200 0.007 0.000 2.150 381 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 381 E C 1.657 178.269 176.600 0.021 0.000 0.985 381 E CA 1.366 57.772 56.400 0.011 0.000 0.814 381 E CB -0.636 29.072 29.700 0.014 0.000 0.752 381 E HN 0.347 nan 8.360 nan 0.000 0.466 382 D N 1.456 121.871 120.400 0.025 0.000 2.092 382 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 382 D C 2.331 178.648 176.300 0.028 0.000 0.994 382 D CA 1.165 55.184 54.000 0.031 0.000 0.828 382 D CB -0.192 40.630 40.800 0.036 0.000 0.963 382 D HN 0.235 nan 8.370 nan 0.000 0.450 383 L N 0.399 121.638 121.223 0.026 0.000 2.093 383 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 383 L C 2.535 179.435 176.870 0.051 0.000 1.085 383 L CA 0.761 55.620 54.840 0.031 0.000 0.755 383 L CB -0.378 41.699 42.059 0.029 0.000 0.904 383 L HN 0.007 nan 8.230 nan 0.000 0.435 384 Q N 0.711 120.530 119.800 0.032 0.000 2.124 384 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 384 Q C 2.231 178.284 176.000 0.089 0.000 0.977 384 Q CA 1.608 57.432 55.803 0.035 0.000 0.850 384 Q CB -0.109 28.623 28.738 -0.011 0.000 0.901 384 Q HN 0.231 nan 8.270 nan 0.000 0.429 385 R N -1.298 119.236 120.500 0.057 0.000 2.081 385 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 385 R C 2.391 178.717 176.300 0.043 0.000 1.131 385 R CA 1.500 57.630 56.100 0.050 0.000 0.960 385 R CB -0.497 29.824 30.300 0.035 0.000 0.856 385 R HN 0.365 nan 8.270 nan 0.000 0.436 386 C N -0.607 118.710 119.300 0.027 0.000 2.429 386 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 386 C C 2.385 177.368 174.990 -0.012 0.000 1.262 386 C CA 0.600 59.600 59.018 -0.029 0.000 1.733 386 C CB -0.950 26.747 27.740 -0.071 0.000 2.010 386 C HN 0.559 nan 8.230 nan 0.000 0.483 387 Y N 1.904 122.163 120.300 -0.068 0.000 2.165 387 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 387 Y C 2.464 178.333 175.900 -0.051 0.000 1.155 387 Y CA 1.908 59.971 58.100 -0.062 0.000 1.164 387 Y CB -0.252 38.183 38.460 -0.041 0.000 0.978 387 Y HN 0.250 nan 8.280 nan 0.000 0.513 388 E N 0.470 120.764 120.200 0.157 0.000 2.110 388 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 388 E C 2.351 178.924 176.600 -0.045 0.000 0.988 388 E CA 1.140 57.581 56.400 0.070 0.000 0.804 388 E CB -0.499 29.260 29.700 0.099 0.000 0.745 388 E HN 0.564 nan 8.360 nan 0.000 0.458 389 L N -0.031 121.164 121.223 -0.047 0.000 2.046 389 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 389 L C 2.352 179.157 176.870 -0.109 0.000 1.077 389 L CA 1.345 56.148 54.840 -0.062 0.000 0.747 389 L CB -0.576 41.451 42.059 -0.053 0.000 0.896 389 L HN 0.204 nan 8.230 nan 0.000 0.432 390 G N -0.819 107.878 108.800 -0.171 0.000 2.432 390 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 390 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 390 G C 1.667 176.434 174.900 -0.222 0.000 1.135 390 G CA 0.429 45.404 45.100 -0.207 0.000 0.767 390 G HN 0.169 nan 8.290 nan 0.000 0.550 391 R N 0.553 120.889 120.500 -0.273 0.000 2.092 391 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 391 R C 2.397 178.626 176.300 -0.118 0.000 1.119 391 R CA 1.512 57.473 56.100 -0.231 0.000 0.970 391 R CB -0.369 29.792 30.300 -0.232 0.000 0.864 391 R HN 0.386 nan 8.270 nan 0.000 0.440 392 K N -0.061 120.286 120.400 -0.088 0.000 2.025 392 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 392 K C 1.931 178.503 176.600 -0.047 0.000 1.049 392 K CA 1.610 57.867 56.287 -0.050 0.000 0.933 392 K CB -0.152 32.328 32.500 -0.034 0.000 0.714 392 K HN 0.136 nan 8.250 nan 0.000 0.438 393 I N 1.145 121.682 120.570 -0.056 0.000 2.208 393 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 393 I C 2.458 178.549 176.117 -0.044 0.000 1.097 393 I CA 1.211 62.486 61.300 -0.042 0.000 1.363 393 I CB -0.337 37.636 38.000 -0.044 0.000 1.051 393 I HN 0.269 nan 8.210 nan 0.000 0.413 394 A N 0.716 123.497 122.820 -0.065 0.000 1.902 394 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 394 A C 2.549 180.109 177.584 -0.041 0.000 1.181 394 A CA 1.889 53.891 52.037 -0.059 0.000 0.623 394 A CB -0.840 18.109 19.000 -0.085 0.000 0.818 394 A HN 0.437 nan 8.150 nan 0.000 0.443 395 A N -0.459 122.337 122.820 -0.040 0.000 1.933 395 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 395 A C 2.241 179.814 177.584 -0.017 0.000 1.175 395 A CA 1.810 53.832 52.037 -0.026 0.000 0.628 395 A CB -0.430 18.556 19.000 -0.023 0.000 0.814 395 A HN 0.567 nan 8.150 nan 0.000 0.444 396 R N -0.612 119.877 120.500 -0.017 0.000 2.073 396 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 396 R C 1.501 177.797 176.300 -0.006 0.000 1.120 396 R CA 1.203 57.297 56.100 -0.009 0.000 0.967 396 R CB -0.194 30.101 30.300 -0.008 0.000 0.862 396 R HN 0.389 nan 8.270 nan 0.000 0.436 397 I N 1.772 122.337 120.570 -0.009 0.000 2.916 397 I HA -0.103 4.067 4.170 -0.000 0.000 0.267 397 I C 2.106 178.221 176.117 -0.004 0.000 1.263 397 I CA 1.070 62.367 61.300 -0.004 0.000 1.471 397 I CB -1.697 36.299 38.000 -0.007 0.000 1.089 397 I HN 0.305 nan 8.210 nan 0.000 0.468 398 A N 0.986 123.801 122.820 -0.008 0.000 2.649 398 A HA -0.447 3.873 4.320 -0.000 0.000 0.287 398 A C 0.870 178.452 177.584 -0.003 0.000 3.583 398 A CA 2.761 54.795 52.037 -0.006 0.000 0.999 398 A CB -1.456 17.542 19.000 -0.004 0.000 0.544 398 A HN 0.586 nan 8.150 nan 0.000 0.393 399 D N 0.000 120.401 120.400 0.001 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.002 54.000 0.004 0.000 0.868 399 D CB 0.000 40.802 40.800 0.004 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683